2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide

C15H17N3O3S — CID 137126247

IUPAC2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)c2ccc(S(C)=O)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-9(11-4-6-12(7-5-11)22(3)21)16-15(20)13-8-14(19)18-10(2)17-13/h4-9H,1-3H3,(H,16,20)(H,17,18,19)/t9-,22?/m1/s1
InChIKeyOLCGWDDXBPHLRQ-FKRFUDFQSA-N
MW319.39 g/mol
LogP1.31
Rot. Bonds4

About 2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137126247) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137126247
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)c2ccc(S(C)=O)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-9(11-4-6-12(7-5-11)22(3)21)16-15(20)13-8-14(19)18-10(2)17-13/h4-9H,1-3H3,(H,16,20)(H,17,18,19)/t9-,22?/m1/s1
InChIKeyOLCGWDDXBPHLRQ-FKRFUDFQSA-N
XLogP1.31
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.31
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)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137126247) is 2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is Cc1nc(C(=O)N[C@H](C)c2ccc(S(C)=O)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is OLCGWDDXBPHLRQ-FKRFUDFQSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9(11-4-6-12(7-5-11)22(3)21)16-15(20)13-8-14(19)18-10(2)17-13/h4-9H,1-3H3,(H,16,20)(H,17,18,19)/t9-,22?/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-(4-methylsulfinylphenyl)ethyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137126247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).