(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C24H21ClN4O2S — CID 59387671

About (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387671) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
• PubChem CID: 59387671
• Molecular Formula: C24H21ClN4O2S
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.11
• IUPAC Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
• SMILES: Cc1cnc(Cl)c(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)c1
• InChI: InChI=1S/C24H21ClN4O2S/c1-13-8-17(21(25)27-11-13)16-10-19(32-12-16)24(2)20(22(30)29(3)23(26)28-24)15-4-5-18-14(9-15)6-7-31-18/h4-12,20H,1-3H3,(H2,26,28)/t20?,24-/m1/s1
• InChIKey: IWBGIGPZSYORBA-PIFIWZBESA-N
• XLogP: 5.30
• TPSA: 84.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387671) is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1cnc(Cl)c(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)C3c3ccc4occc4c3)c2)c1.

What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

The InChIKey is IWBGIGPZSYORBA-PIFIWZBESA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-13-8-17(21(25)27-11-13)16-10-19(32-12-16)24(2)20(22(30)29(3)23(26)28-24)15-4-5-18-14(9-15)6-7-31-18/h4-12,20H,1-3H3,(H2,26,28)/t20?,24-/m1/s1.

What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 464.98 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).