1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one

C25H23ClN4O — CID 58599490

About 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one

1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one (PubChem CID 58599490) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one
• PubChem CID: 58599490
• Molecular Formula: C25H23ClN4O
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.16
• IUPAC Name: 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one
• SMILES: O=C(CCCCn1cccc1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C25H23ClN4O/c26-21-10-6-19(7-11-21)23-14-15-27-25(29-23)28-22-12-8-20(9-13-22)24(31)5-1-2-16-30-17-3-4-18-30/h3-4,6-15,17-18H,1-2,5,16H2,(H,27,28,29)
• InChIKey: STCANHVUXKJOBN-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one?

The IUPAC name of 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one (CID 58599490) is 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one.

What is the SMILES notation for 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one?

The canonical SMILES for 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one is O=C(CCCCn1cccc1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.

What is the InChIKey of 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one?

The InChIKey is STCANHVUXKJOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O/c26-21-10-6-19(7-11-21)23-14-15-27-25(29-23)28-22-12-8-20(9-13-22)24(31)5-1-2-16-30-17-3-4-18-30/h3-4,6-15,17-18H,1-2,5,16H2,(H,27,28,29).

What are the key properties of 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one?

1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one has a molecular weight of 430.94 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one is sourced from PubChem (CID 58599490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).