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

C12H19N3O4S — CID 103876794

IUPACN-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCOCC(O)CCNC(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C12H19N3O4S/c1-7-9(11(20-3)15-12(18)14-7)10(17)13-5-4-8(16)6-19-2/h8,16H,4-6H2,1-3H3,(H,13,17)(H,14,15,18)
InChIKeyQOAZQFAIYMXNBH-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.07
Rot. Bonds7

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

N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 103876794) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
PubChem CID103876794
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
SMILESCOCC(O)CCNC(=O)c1c(SC)nc(=O)[nH]c1C
InChIInChI=1S/C12H19N3O4S/c1-7-9(11(20-3)15-12(18)14-7)10(17)13-5-4-8(16)6-19-2/h8,16H,4-6H2,1-3H3,(H,13,17)(H,14,15,18)
InChIKeyQOAZQFAIYMXNBH-UHFFFAOYSA-N
XLogP-0.07
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-hydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 43500355
N-(2-hydroxy-3-methoxypropyl)-N,6-dimethyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 61580900
N-[2-(2-hydroxyethoxy)ethyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 62500217
N-(2-hydroxy-3-methoxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 64284453
N-(3-hydroxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 64912001
N-(3-hydroxy-2-methylpropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 65037506
N-[(3-hydroxycyclobutyl)methyl]-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 65971762
N-(3-hydroxycyclobutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 65974386
N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 66107748
N-(2,3-dihydroxy-2-methylpropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 66169578
N-(2,3-dihydroxypropyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 66177053
5-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 79410090

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide (CID 103876794) is N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is COCC(O)CCNC(=O)c1c(SC)nc(=O)[nH]c1C.
What is the InChIKey of N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is QOAZQFAIYMXNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-7-9(11(20-3)15-12(18)14-7)10(17)13-5-4-8(16)6-19-2/h8,16H,4-6H2,1-3H3,(H,13,17)(H,14,15,18).
What are the key properties of N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide?
N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 301.37 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methoxybutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 103876794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).