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

C11H12ClN3O3S — CID 54945742

IUPAC2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid
SMILESCSc1ncc(Cl)c(C(=O)N(CC(=O)O)C2CC2)n1
InChIInChI=1S/C11H12ClN3O3S/c1-19-11-13-4-7(12)9(14-11)10(18)15(5-8(16)17)6-2-3-6/h4,6H,2-3,5H2,1H3,(H,16,17)
InChIKeyCTSJFPTVELFUPN-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.54
Rot. Bonds5

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

2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid (PubChem CID 54945742) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid
PubChem CID54945742
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.75 g/mol
Exact Mass301.03
IUPAC Name2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid
SMILESCSc1ncc(Cl)c(C(=O)N(CC(=O)O)C2CC2)n1
InChIInChI=1S/C11H12ClN3O3S/c1-19-11-13-4-7(12)9(14-11)10(18)15(5-8(16)17)6-2-3-6/h4,6H,2-3,5H2,1H3,(H,16,17)
InChIKeyCTSJFPTVELFUPN-UHFFFAOYSA-N
XLogP1.54
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
CID 43356366
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
2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid
CID 119195202
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 40850586
5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 64911102
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79409987
5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51928172
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64812660
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid (CID 54945742) is 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid is CSc1ncc(Cl)c(C(=O)N(CC(=O)O)C2CC2)n1.
What is the InChIKey of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid?
The InChIKey is CTSJFPTVELFUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c1-19-11-13-4-7(12)9(14-11)10(18)15(5-8(16)17)6-2-3-6/h4,6H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid?
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid has a molecular weight of 301.75 g/mol, XLogP of 1.54, 5 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)-cyclopropylamino]acetic acid is sourced from PubChem (CID 54945742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).