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

C10H13N3O3S — CID 120526403

IUPAC2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1ncncc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C10H13N3O3S/c1-7-8(4-11-6-13-7)10(16)12-2-3-17-5-9(14)15/h4,6H,2-3,5H2,1H3,(H,12,16)(H,14,15)
InChIKeyREZWSFLZUIQDAX-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.33
Rot. Bonds6

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

2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 120526403) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID120526403
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1ncncc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C10H13N3O3S/c1-7-8(4-11-6-13-7)10(16)12-2-3-17-5-9(14)15/h4,6H,2-3,5H2,1H3,(H,12,16)(H,14,15)
InChIKeyREZWSFLZUIQDAX-UHFFFAOYSA-N
XLogP0.33
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.33
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-[(2,4-dimethylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526606
2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526395
N-[2-(ethylamino)ethyl]-4-methylpyrimidine-5-carboxamide;hydrochloride
CID 119507049
2-[2-[(3-chloropyridine-4-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526506
N-(cyanomethyl)-4-methylpyrimidine-5-carboxamide
CID 130662590
4-methyl-N-prop-2-ynylpyrimidine-5-carboxamide
CID 130718969
2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241897
N-[2-(2-fluorophenyl)ethyl]-4-methylpyrimidine-5-carboxamide
CID 110852457
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481
2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242611
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
2-[2-[(5-fluoropyridine-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526510

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid (CID 120526403) is 2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid is Cc1ncncc1C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is REZWSFLZUIQDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-7-8(4-11-6-13-7)10(16)12-2-3-17-5-9(14)15/h4,6H,2-3,5H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 255.30 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylpyrimidine-5-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).