2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide

C22H22F5N3O3S — CID 136983071

About 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide

2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136983071) has the molecular formula C22H22F5N3O3S and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide
• PubChem CID: 136983071
• Molecular Formula: C22H22F5N3O3S
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide
• SMILES: CC[C@@H](NC(=O)c1cc(=O)[nH]c(Cc2ccc(OC)cc2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C22H22F5N3O3S/c1-3-18(15-6-10-17(11-7-15)34(23,24,25,26)27)29-22(32)19-13-21(31)30-20(28-19)12-14-4-8-16(33-2)9-5-14/h4-11,13,18H,3,12H2,1-2H3,(H,29,32)(H,28,30,31)/t18-/m1/s1
• InChIKey: PAPBCQQPRMYMBM-GOSISDBHSA-N
• XLogP: 5.91
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide (CID 136983071) is 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide is CC[C@@H](NC(=O)c1cc(=O)[nH]c(Cc2ccc(OC)cc2)n1)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide?

The InChIKey is PAPBCQQPRMYMBM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22F5N3O3S/c1-3-18(15-6-10-17(11-7-15)34(23,24,25,26)27)29-22(32)19-13-21(31)30-20(28-19)12-14-4-8-16(33-2)9-5-14/h4-11,13,18H,3,12H2,1-2H3,(H,29,32)(H,28,30,31)/t18-/m1/s1.

What are the key properties of 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide?

2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 503.49 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-6-oxo-N-[(1R)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).