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

C20H20F2N4O2 — CID 1158724

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

(4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1158724) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is (4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 1158724
• Molecular Formula: C20H20F2N4O2
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.16
• IUPAC Name: (4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1
• InChI: InChI=1S/C20H20F2N4O2/c1-11-17(19(27)24-13-6-9-15(21)16(22)10-13)18(25-20(28)23-11)12-4-7-14(8-5-12)26(2)3/h4-10,18H,1-3H3,(H,24,27)(H2,23,25,28)/t18-/m0/s1
• InChIKey: PSPAQLDCIQGPNW-SFHVURJKSA-N
• XLogP: 3.30
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.40
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1158724) is (4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

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

The canonical SMILES for (4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1.

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

The InChIKey is PSPAQLDCIQGPNW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-11-17(19(27)24-13-6-9-15(21)16(22)10-13)18(25-20(28)23-11)12-4-7-14(8-5-12)26(2)3/h4-10,18H,1-3H3,(H,24,27)(H2,23,25,28)/t18-/m0/s1.

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

(4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1158724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).