2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid

C9H10ClN3O3S — CID 43356366

IUPAC2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
SMILESCSc1ncc(Cl)c(C(=O)N(C)CC(=O)O)n1
InChIInChI=1S/C9H10ClN3O3S/c1-13(4-6(14)15)8(16)7-5(10)3-11-9(12-7)17-2/h3H,4H2,1-2H3,(H,14,15)
InChIKeyBTGAFIRULAZEBH-UHFFFAOYSA-N
MW275.72 g/mol
LogP1.01
Rot. Bonds4

About 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid

2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid (PubChem CID 43356366) has the molecular formula C9H10ClN3O3S and a molecular weight of 275.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
PubChem CID43356366
Molecular FormulaC9H10ClN3O3S
Molecular Weight275.72 g/mol
Exact Mass275.01
IUPAC Name2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
SMILESCSc1ncc(Cl)c(C(=O)N(C)CC(=O)O)n1
InChIInChI=1S/C9H10ClN3O3S/c1-13(4-6(14)15)8(16)7-5(10)3-11-9(12-7)17-2/h3H,4H2,1-2H3,(H,14,15)
InChIKeyBTGAFIRULAZEBH-UHFFFAOYSA-N
XLogP1.01
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid
CID 54945742
5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
CID 36703097
5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide
CID 43047378
5-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 102684235
5-chloro-N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 32590292
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79409987
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-methylsulfanylpyrimidine-4-carboxamide
CID 24676476
5-chloro-N-ethyl-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462190

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid (CID 43356366) is 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid is CSc1ncc(Cl)c(C(=O)N(C)CC(=O)O)n1.
What is the InChIKey of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid?
The InChIKey is BTGAFIRULAZEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O3S/c1-13(4-6(14)15)8(16)7-5(10)3-11-9(12-7)17-2/h3H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid?
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid has a molecular weight of 275.72 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid is sourced from PubChem (CID 43356366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).