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

C21H20F3N3O4 — CID 41114796

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

(4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 41114796) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 41114796
• Molecular Formula: C21H20F3N3O4
• Molecular Weight: 435.40 g/mol
• Exact Mass: 435.14
• IUPAC Name: (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)c(OC)c1
• InChI: InChI=1S/C21H20F3N3O4/c1-11-17(19(28)26-15-7-5-4-6-14(15)21(22,23)24)18(27-20(29)25-11)13-9-8-12(30-2)10-16(13)31-3/h4-10,18H,1-3H3,(H,26,28)(H2,25,27,29)/t18-/m0/s1
• InChIKey: IBZWDHGXRKDETC-SFHVURJKSA-N
• XLogP: 3.99
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.40
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 41114796) is (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

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

The canonical SMILES for (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)c(OC)c1.

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

The InChIKey is IBZWDHGXRKDETC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-11-17(19(28)26-15-7-5-4-6-14(15)21(22,23)24)18(27-20(29)25-11)13-9-8-12(30-2)10-16(13)31-3/h4-10,18H,1-3H3,(H,26,28)(H2,25,27,29)/t18-/m0/s1.

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

(4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 435.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 41114796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).