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

C18H13Cl2F2N3O2 — CID 8652783

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

(4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 8652783) has the molecular formula C18H13Cl2F2N3O2 and a molecular weight of 412.22 g/mol. Its IUPAC name is (4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 8652783
• Molecular Formula: C18H13Cl2F2N3O2
• Molecular Weight: 412.22 g/mol
• Exact Mass: 411.04
• IUPAC Name: (4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2cccc(Cl)c2Cl)NC(=O)N1
• InChI: InChI=1S/C18H13Cl2F2N3O2/c1-8-14(17(26)24-9-5-6-12(21)13(22)7-9)16(25-18(27)23-8)10-3-2-4-11(19)15(10)20/h2-7,16H,1H3,(H,24,26)(H2,23,25,27)/t16-/m1/s1
• InChIKey: XOAWWJQAAFZVHW-MRXNPFEDSA-N
• XLogP: 4.54
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.22
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 8652783) is (4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

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

The canonical SMILES for (4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2cccc(Cl)c2Cl)NC(=O)N1.

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

The InChIKey is XOAWWJQAAFZVHW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H13Cl2F2N3O2/c1-8-14(17(26)24-9-5-6-12(21)13(22)7-9)16(25-18(27)23-8)10-3-2-4-11(19)15(10)20/h2-7,16H,1H3,(H,24,26)(H2,23,25,27)/t16-/m1/s1.

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

(4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 412.22 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2,3-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 8652783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).