2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid

C11H15N3O3S — CID 120526606

IUPAC2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1ncc(C(=O)NCCSCC(=O)O)c(C)n1
InChIInChI=1S/C11H15N3O3S/c1-7-9(5-13-8(2)14-7)11(17)12-3-4-18-6-10(15)16/h5H,3-4,6H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyUMBMUMPILNWFKD-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.64
Rot. Bonds6

About 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 120526606) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID120526606
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1ncc(C(=O)NCCSCC(=O)O)c(C)n1
InChIInChI=1S/C11H15N3O3S/c1-7-9(5-13-8(2)14-7)11(17)12-3-4-18-6-10(15)16/h5H,3-4,6H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyUMBMUMPILNWFKD-UHFFFAOYSA-N
XLogP0.64
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526403
2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526395
2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241897
N-benzyl-2,4-dimethylpyrimidine-5-carboxamide
CID 53007173
2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526506
3-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701052
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242611
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
4-[(2,4-dimethylpyrimidine-5-carbonyl)amino]pentanoic acid
CID 120534940
N-[(4-chlorophenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 53007174

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid (CID 120526606) is 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid is Cc1ncc(C(=O)NCCSCC(=O)O)c(C)n1.
What is the InChIKey of 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is UMBMUMPILNWFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-7-9(5-13-8(2)14-7)11(17)12-3-4-18-6-10(15)16/h5H,3-4,6H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 269.33 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).