(4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H14Cl2F3N3O2 — CID 25401843

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

(4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 25401843) has the molecular formula C19H14Cl2F3N3O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 25401843
• Molecular Formula: C19H14Cl2F3N3O2
• Molecular Weight: 444.24 g/mol
• Exact Mass: 443.04
• IUPAC Name: (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1
• InChI: InChI=1S/C19H14Cl2F3N3O2/c1-9-14(17(28)26-11-5-2-4-10(8-11)19(22,23)24)16(27-18(29)25-9)15-12(20)6-3-7-13(15)21/h2-8,16H,1H3,(H,26,28)(H2,25,27,29)/t16-/m0/s1
• InChIKey: UCBUOHULJPFDJW-INIZCTEOSA-N
• XLogP: 5.28
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.24
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 25401843) is (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

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

The canonical SMILES for (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1.

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

The InChIKey is UCBUOHULJPFDJW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O2/c1-9-14(17(28)26-11-5-2-4-10(8-11)19(22,23)24)16(27-18(29)25-9)15-12(20)6-3-7-13(15)21/h2-8,16H,1H3,(H,26,28)(H2,25,27,29)/t16-/m0/s1.

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

(4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 444.24 g/mol, XLogP of 5.28, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 25401843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).