(4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H14Cl2IN3O2 — CID 1184002

About (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1184002) has the molecular formula C18H14Cl2IN3O2 and a molecular weight of 502.14 g/mol. Its IUPAC name is (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 1184002
• Molecular Formula: C18H14Cl2IN3O2
• Molecular Weight: 502.14 g/mol
• Exact Mass: 500.95
• IUPAC Name: (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(I)cc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1
• InChI: InChI=1S/C18H14Cl2IN3O2/c1-9-15(17(25)23-12-5-3-11(21)4-6-12)16(24-18(26)22-9)13-7-2-10(19)8-14(13)20/h2-8,16H,1H3,(H,23,25)(H2,22,24,26)/t16-/m1/s1
• InChIKey: HYVKSHAXANHDLM-MRXNPFEDSA-N
• XLogP: 4.86
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.14
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1184002) is (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(I)cc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1.

What is the InChIKey of (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is HYVKSHAXANHDLM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14Cl2IN3O2/c1-9-15(17(25)23-12-5-3-11(21)4-6-12)16(24-18(26)22-9)13-7-2-10(19)8-14(13)20/h2-8,16H,1H3,(H,23,25)(H2,22,24,26)/t16-/m1/s1.

What are the key properties of (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?

(4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 502.14 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1184002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).