2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one

C25H28N8O2 — CID 135649614

IUPAC2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
SMILESCCOc1ccc2nc(Nc3nc(-c4cnc(N5CCCCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C25H28N8O2/c1-4-35-17-8-9-20-18(12-17)15(2)27-23(29-20)32-24-30-21(13-22(34)31-24)19-14-26-25(28-16(19)3)33-10-6-5-7-11-33/h8-9,12-14H,4-7,10-11H2,1-3H3,(H2,27,29,30,31,32,34)
InChIKeyBXLCWCPUXRXTSN-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.92
Rot. Bonds6

About 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one

2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one (PubChem CID 135649614) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
PubChem CID135649614
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one
SMILESCCOc1ccc2nc(Nc3nc(-c4cnc(N5CCCCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1
InChIInChI=1S/C25H28N8O2/c1-4-35-17-8-9-20-18(12-17)15(2)27-23(29-20)32-24-30-21(13-22(34)31-24)19-14-26-25(28-16(19)3)33-10-6-5-7-11-33/h8-9,12-14H,4-7,10-11H2,1-3H3,(H2,27,29,30,31,32,34)
InChIKeyBXLCWCPUXRXTSN-UHFFFAOYSA-N
XLogP3.92
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one (CID 135649614) is 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one is CCOc1ccc2nc(Nc3nc(-c4cnc(N5CCCCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1.
What is the InChIKey of 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one?
The InChIKey is BXLCWCPUXRXTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-4-35-17-8-9-20-18(12-17)15(2)27-23(29-20)32-24-30-21(13-22(34)31-24)19-14-26-25(28-16(19)3)33-10-6-5-7-11-33/h8-9,12-14H,4-7,10-11H2,1-3H3,(H2,27,29,30,31,32,34).
What are the key properties of 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one?
2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one has a molecular weight of 472.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135649614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).