1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one

C64H48BrCl5N10O4 — CID 157397971

About 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one

1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one (PubChem CID 157397971) has the molecular formula C64H48BrCl5N10O4 and a molecular weight of 1278.32 g/mol. Its IUPAC name is 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one
• PubChem CID: 157397971
• Molecular Formula: C64H48BrCl5N10O4
• Molecular Weight: 1278.32 g/mol
• Exact Mass: 1274.15
• IUPAC Name: 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(-c2nc(Cl)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Br)c1.C=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Cl)c1
• InChI: InChI=1S/C21H17ClN2O.C15H11ClN4O.C14H10BrClN2O.C14H10Cl2N2O/c1-2-19(25)13-16-9-6-10-17(12-16)20-18(14-23-21(22)24-20)11-15-7-4-3-5-8-15;1-2-11(21)7-9-4-3-5-10(6-9)13-12-8-17-20-14(12)19-15(16)18-13;2*1-2-11(19)7-9-4-3-5-10(6-9)13-12(15)8-17-14(16)18-13/h2-10,12,14H,1,11,13H2;2-6,8H,1,7H2,(H,17,18,19,20);2*2-6,8H,1,7H2
• InChIKey: BMUNCFKLHGSJNJ-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 200.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.32
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one (CID 157397971) is 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Cl)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Br)c1.C=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Cl)c1.

What is the InChIKey of 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one?

The InChIKey is BMUNCFKLHGSJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O.C15H11ClN4O.C14H10BrClN2O.C14H10Cl2N2O/c1-2-19(25)13-16-9-6-10-17(12-16)20-18(14-23-21(22)24-20)11-15-7-4-3-5-8-15;1-2-11(21)7-9-4-3-5-10(6-9)13-12-8-17-20-14(12)19-15(16)18-13;2*1-2-11(19)7-9-4-3-5-10(6-9)13-12(15)8-17-14(16)18-13/h2-10,12,14H,1,11,13H2;2-6,8H,1,7H2,(H,17,18,19,20);2*2-6,8H,1,7H2.

What are the key properties of 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one?

1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one has a molecular weight of 1278.32 g/mol, XLogP of 15.26, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(5-bromo-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-(2,5-dichloropyrimidin-4-yl)phenyl]but-3-en-2-one is sourced from PubChem (CID 157397971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).