2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H17N3O4S2 — CID 43353511

IUPAC2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C12H17N3O4S2/c1-6-8(10(21-3)15-12(19)13-6)9(16)14-7(11(17)18)4-5-20-2/h7H,4-5H2,1-3H3,(H,14,16)(H,17,18)(H,13,15,19)
InChIKeyQDYQRXADZRORRO-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.74
Rot. Bonds7

About 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 43353511) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID43353511
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C12H17N3O4S2/c1-6-8(10(21-3)15-12(19)13-6)9(16)14-7(11(17)18)4-5-20-2/h7H,4-5H2,1-3H3,(H,14,16)(H,17,18)(H,13,15,19)
InChIKeyQDYQRXADZRORRO-UHFFFAOYSA-N
XLogP0.74
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-methyl-2-oxo-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169271
3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43170317
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
CID 43170569
3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 43170686
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 43170860
3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43172720
4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350622
4-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350693
4-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43353350
3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43354084
4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43355135
2-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
CID 43356358

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 43353511) is 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O.
What is the InChIKey of 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QDYQRXADZRORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-6-8(10(21-3)15-12(19)13-6)9(16)14-7(11(17)18)4-5-20-2/h7H,4-5H2,1-3H3,(H,14,16)(H,17,18)(H,13,15,19).
What are the key properties of 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 331.42 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43353511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).