(4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H18ClN3O4 — CID 1093065

About (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1093065) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 1093065
• Molecular Formula: C19H18ClN3O4
• Molecular Weight: 387.82 g/mol
• Exact Mass: 387.10
• IUPAC Name: (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc(Cl)c1O
• InChI: InChI=1S/C19H18ClN3O4/c1-10-15(18(25)22-12-6-4-3-5-7-12)16(23-19(26)21-10)11-8-13(20)17(24)14(9-11)27-2/h3-9,16,24H,1-2H3,(H,22,25)(H2,21,23,26)/t16-/m0/s1
• InChIKey: LTQUOXUXVDIQFC-INIZCTEOSA-N
• XLogP: 3.32
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.82
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1093065) is (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

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

The canonical SMILES for (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc(Cl)c1O.

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

The InChIKey is LTQUOXUXVDIQFC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-10-15(18(25)22-12-6-4-3-5-7-12)16(23-19(26)21-10)11-8-13(20)17(24)14(9-11)27-2/h3-9,16,24H,1-2H3,(H,22,25)(H2,21,23,26)/t16-/m0/s1.

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

(4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 387.82 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1093065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).