2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide

C17H18F3N3O2S — CID 136982647

IUPAC2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H18F3N3O2S/c1-9(2)15(11-4-6-12(7-5-11)26-17(18,19)20)23-16(25)13-8-14(24)22-10(3)21-13/h4-9,15H,1-3H3,(H,23,25)(H,21,22,24)/t15-/m1/s1
InChIKeyMKFHGSAZPYYTIO-OAHLLOKOSA-N
MW385.41 g/mol
LogP3.82
Rot. Bonds5

About 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982647) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982647
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H18F3N3O2S/c1-9(2)15(11-4-6-12(7-5-11)26-17(18,19)20)23-16(25)13-8-14(24)22-10(3)21-13/h4-9,15H,1-3H3,(H,23,25)(H,21,22,24)/t15-/m1/s1
InChIKeyMKFHGSAZPYYTIO-OAHLLOKOSA-N
XLogP3.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982647) is 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is Cc1nc(C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is MKFHGSAZPYYTIO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-9(2)15(11-4-6-12(7-5-11)26-17(18,19)20)23-16(25)13-8-14(24)22-10(3)21-13/h4-9,15H,1-3H3,(H,23,25)(H,21,22,24)/t15-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).