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

C13H17N3O4S — CID 43655551

IUPAC2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C13H17N3O4S/c1-7-10(11(21-2)15-13(20)14-7)12(19)16(6-9(17)18)5-8-3-4-8/h8H,3-6H2,1-2H3,(H,17,18)(H,14,15,20)
InChIKeyHDPPPZMRCFWEBK-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.74
Rot. Bonds6

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

2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid (PubChem CID 43655551) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
PubChem CID43655551
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C13H17N3O4S/c1-7-10(11(21-2)15-13(20)14-7)12(19)16(6-9(17)18)5-8-3-4-8/h8H,3-6H2,1-2H3,(H,17,18)(H,14,15,20)
InChIKeyHDPPPZMRCFWEBK-UHFFFAOYSA-N
XLogP0.74
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
CID 43170569
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 43170860
4-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43353350
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 43353511
3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43354084
2-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
CID 43356358
3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43356519
3-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359535
4-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43360145
2-[[2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetyl]amino]acetic acid
CID 43465448
3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43467692
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43469482

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid (CID 43655551) is 2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
The InChIKey is HDPPPZMRCFWEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-10(11(21-2)15-13(20)14-7)12(19)16(6-9(17)18)5-8-3-4-8/h8H,3-6H2,1-2H3,(H,17,18)(H,14,15,20).
What are the key properties of 2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid?
2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 43655551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).