N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

C12H19N3O3S — CID 115746127

IUPACN-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC(O)C(C)C
InChIInChI=1S/C12H19N3O3S/c1-6(2)8(16)5-13-10(17)9-7(3)14-12(18)15-11(9)19-4/h6,8,16H,5H2,1-4H3,(H,13,17)(H,14,15,18)
InChIKeyPKQAHKYKQAKPNE-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.55
Rot. Bonds5

About N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide

N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 115746127) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
PubChem CID115746127
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC NameN-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC(O)C(C)C
InChIInChI=1S/C12H19N3O3S/c1-6(2)8(16)5-13-10(17)9-7(3)14-12(18)15-11(9)19-4/h6,8,16H,5H2,1-4H3,(H,13,17)(H,14,15,18)
InChIKeyPKQAHKYKQAKPNE-UHFFFAOYSA-N
XLogP0.55
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 65037506
N-(3-hydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43500355
2-hydroxy-2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 66172177
2-methyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 104682064
N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 103876794
2-[2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]ethoxy]acetic acid
CID 79457503
5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
CID 82845059
6-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 79487205
6-methyl-4-methylsulfanyl-2-oxo-N-(1H-pyrazol-4-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 54897359
6-methyl-4-methylsulfanyl-2-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrimidine-5-carboxamide
CID 103741517
N-[(4-hydroxyoxan-4-yl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 79490169
N-[1-(hydroxymethyl)cyclopentyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 62517553

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (CID 115746127) is N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is CSc1nc(=O)[nH]c(C)c1C(=O)NCC(O)C(C)C.
What is the InChIKey of N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is PKQAHKYKQAKPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-6(2)8(16)5-13-10(17)9-7(3)14-12(18)15-11(9)19-4/h6,8,16H,5H2,1-4H3,(H,13,17)(H,14,15,18).
What are the key properties of N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 285.37 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 115746127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).