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

C22H23F2N3O3 — CID 8652681

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

(4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 8652681) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 8652681
• Molecular Formula: C22H23F2N3O3
• Molecular Weight: 415.44 g/mol
• Exact Mass: 415.17
• IUPAC Name: (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C(C)C)[C@H](c2ccccc2OC(F)F)NC(=O)N1
• InChI: InChI=1S/C22H23F2N3O3/c1-12(2)14-8-4-6-10-16(14)26-20(28)18-13(3)25-22(29)27-19(18)15-9-5-7-11-17(15)30-21(23)24/h4-12,19,21H,1-3H3,(H,26,28)(H2,25,27,29)/t19-/m0/s1
• InChIKey: UFYUGOZTWHJYCH-IBGZPJMESA-N
• XLogP: 4.68
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.44
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 8652681) is (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

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

The canonical SMILES for (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C(C)C)[C@H](c2ccccc2OC(F)F)NC(=O)N1.

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

The InChIKey is UFYUGOZTWHJYCH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-12(2)14-8-4-6-10-16(14)26-20(28)18-13(3)25-22(29)27-19(18)15-9-5-7-11-17(15)30-21(23)24/h4-12,19,21H,1-3H3,(H,26,28)(H2,25,27,29)/t19-/m0/s1.

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

(4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 8652681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).