4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C13H19N3O4S — CID 43350621

IUPAC4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCNC(=O)C(C)Sc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-4-5-6-14-10(17)8(3)21-11-9(12(18)19)7(2)15-13(20)16-11/h8H,4-6H2,1-3H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyKXDWHPQITSIFII-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.17
Rot. Bonds7

About 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350621) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350621
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCCCNC(=O)C(C)Sc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-4-5-6-14-10(17)8(3)21-11-9(12(18)19)7(2)15-13(20)16-11/h8H,4-6H2,1-3H3,(H,14,17)(H,18,19)(H,15,16,20)
InChIKeyKXDWHPQITSIFII-UHFFFAOYSA-N
XLogP1.17
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352671
methyl 4-(2-acetamidoethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 8414291
methyl 6-methyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839084
methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839087
methyl 6-methyl-2-oxo-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 38839152
methyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839164
methyl 6-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839167
methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839173
methyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839175
4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169268
6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169269
6-methyl-4-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169270

Frequently Asked Questions

What is the IUPAC name of 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350621) is 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCCCNC(=O)C(C)Sc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is KXDWHPQITSIFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-4-5-6-14-10(17)8(3)21-11-9(12(18)19)7(2)15-13(20)16-11/h8H,4-6H2,1-3H3,(H,14,17)(H,18,19)(H,15,16,20).
What are the key properties of 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).