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

C12H19N3O3S — CID 66107748

IUPACN-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC(C)CCO
InChIInChI=1S/C12H19N3O3S/c1-7(4-5-16)6-13-10(17)9-8(2)14-12(18)15-11(9)19-3/h7,16H,4-6H2,1-3H3,(H,13,17)(H,14,15,18)
InChIKeyQTCNJPRTDNVKPQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.55
Rot. Bonds6

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

N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 66107748) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
PubChem CID66107748
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC NameN-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NCC(C)CCO
InChIInChI=1S/C12H19N3O3S/c1-7(4-5-16)6-13-10(17)9-8(2)14-12(18)15-11(9)19-3/h7,16H,4-6H2,1-3H3,(H,13,17)(H,14,15,18)
InChIKeyQTCNJPRTDNVKPQ-UHFFFAOYSA-N
XLogP0.55
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (CID 66107748) is N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is CSc1nc(=O)[nH]c(C)c1C(=O)NCC(C)CCO.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is QTCNJPRTDNVKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7(4-5-16)6-13-10(17)9-8(2)14-12(18)15-11(9)19-3/h7,16H,4-6H2,1-3H3,(H,13,17)(H,14,15,18).
What are the key properties of N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 285.37 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 66107748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).