2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one

C129H152BBrFN15O24 — CID 160845967

About 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one

2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one (PubChem CID 160845967) has the molecular formula C129H152BBrFN15O24 and a molecular weight of 2407.44 g/mol. Its IUPAC name is 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one
• PubChem CID: 160845967
• Molecular Formula: C129H152BBrFN15O24
• Molecular Weight: 2407.44 g/mol
• Exact Mass: 2405.05
• IUPAC Name: 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.COc1cc(CO)cc2nc(-c3ccc(Br)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4CCN(C(C)=O)CC4)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4CCNCC4)cc3)[nH]c(=O)c12.[2H]CF
• InChI: InChI=1S/C26H31N3O5.C26H29N3O5.C23H25N3O4.C21H23N3O3.C16H28BNO4.C16H13BrN2O3.CH3F/c2*1-26(2,3)34-25(32)29-11-9-18(10-12-29)17-5-7-19(8-6-17)23-27-20-13-16(15-30)14-21(33-4)22(20)24(31)28-23;1-14(28)26-9-7-17(8-10-26)16-3-5-18(6-4-16)22-24-19-11-15(13-27)12-20(30-2)21(19)23(29)25-22;1-27-18-11-13(12-25)10-17-19(18)21(26)24-20(23-17)16-4-2-14(3-5-16)15-6-8-22-9-7-15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-22-13-7-9(8-20)6-12-14(13)16(21)19-15(18-12)10-2-4-11(17)5-3-10;1-2/h5-8,13-14,18,30H,9-12,15H2,1-4H3,(H,27,28,31);5-9,13-14,30H,10-12,15H2,1-4H3,(H,27,28,31);3-6,11-12,17,27H,7-10,13H2,1-2H3,(H,24,25,29);2-5,10-11,15,22,25H,6-9,12H2,1H3,(H,23,24,26);8H,9-11H2,1-7H3;2-7,20H,8H2,1H3,(H,18,19,21);1H3/i;;;;;;1D
• InChIKey: SIQMMBFWSFSNSC-YHUGICHZSA-N
• XLogP: 20.32
• TPSA: 515.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2407.44
LogP ≤ 5	20.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one?

The IUPAC name of 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one (CID 160845967) is 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one.

What is the SMILES notation for 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one?

The canonical SMILES for 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.COc1cc(CO)cc2nc(-c3ccc(Br)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4CCN(C(C)=O)CC4)cc3)[nH]c(=O)c12.COc1cc(CO)cc2nc(-c3ccc(C4CCNCC4)cc3)[nH]c(=O)c12.[2H]CF.

What is the InChIKey of 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one?

The InChIKey is SIQMMBFWSFSNSC-YHUGICHZSA-N. The full InChI is InChI=1S/C26H31N3O5.C26H29N3O5.C23H25N3O4.C21H23N3O3.C16H28BNO4.C16H13BrN2O3.CH3F/c2*1-26(2,3)34-25(32)29-11-9-18(10-12-29)17-5-7-19(8-6-17)23-27-20-13-16(15-30)14-21(33-4)22(20)24(31)28-23;1-14(28)26-9-7-17(8-10-26)16-3-5-18(6-4-16)22-24-19-11-15(13-27)12-20(30-2)21(19)23(29)25-22;1-27-18-11-13(12-25)10-17-19(18)21(26)24-20(23-17)16-4-2-14(3-5-16)15-6-8-22-9-7-15;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-22-13-7-9(8-20)6-12-14(13)16(21)19-15(18-12)10-2-4-11(17)5-3-10;1-2/h5-8,13-14,18,30H,9-12,15H2,1-4H3,(H,27,28,31);5-9,13-14,30H,10-12,15H2,1-4H3,(H,27,28,31);3-6,11-12,17,27H,7-10,13H2,1-2H3,(H,24,25,29);2-5,10-11,15,22,25H,6-9,12H2,1H3,(H,23,24,26);8H,9-11H2,1-7H3;2-7,20H,8H2,1H3,(H,18,19,21);1H3/i;;;;;;1D.

What are the key properties of 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one?

2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one has a molecular weight of 2407.44 g/mol, XLogP of 20.32, 20 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-acetylpiperidin-4-yl)phenyl]-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;2-(4-bromophenyl)-7-(hydroxymethyl)-5-methoxy-3H-quinazolin-4-one;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[7-(hydroxymethyl)-5-methoxy-4-oxo-3H-quinazolin-2-yl]phenyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterio(fluoro)methane;7-(hydroxymethyl)-5-methoxy-2-(4-piperidin-4-ylphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 160845967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).