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

C19H18F5N5O2S — CID 136983000

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

N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 136983000) has the molecular formula C19H18F5N5O2S and a molecular weight of 475.44 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
• PubChem CID: 136983000
• Molecular Formula: C19H18F5N5O2S
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.11
• IUPAC Name: N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
• SMILES: CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C19H18F5N5O2S/c1-11(2)16(12-4-6-13(7-5-12)32(20,21,22,23)24)29-19(31)14-10-15(30)28-18(27-14)17-25-8-3-9-26-17/h3-11,16H,1-2H3,(H,29,31)(H,27,28,30)/t16-/m1/s1
• InChIKey: PZMKAHWHOMCAQQ-MRXNPFEDSA-N
• XLogP: 5.01
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (CID 136983000) is N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

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

The canonical SMILES for N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(S(F)(F)(F)(F)F)cc1.

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

The InChIKey is PZMKAHWHOMCAQQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18F5N5O2S/c1-11(2)16(12-4-6-13(7-5-12)32(20,21,22,23)24)29-19(31)14-10-15(30)28-18(27-14)17-25-8-3-9-26-17/h3-11,16H,1-2H3,(H,29,31)(H,27,28,30)/t16-/m1/s1.

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

N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 475.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).