2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid

C15H14ClN3O3S — CID 51065004

IUPAC2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)NCC(=O)O)n2)c1
InChIInChI=1S/C15H14ClN3O3S/c1-9-3-2-4-10(5-9)8-23-15-18-6-11(16)13(19-15)14(22)17-7-12(20)21/h2-6H,7-8H2,1H3,(H,17,22)(H,20,21)
InChIKeyHBMCWFSIHBSOIM-UHFFFAOYSA-N
MW351.82 g/mol
LogP2.55
Rot. Bonds6

About 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid

2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 51065004) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
PubChem CID51065004
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1cccc(CSc2ncc(Cl)c(C(=O)NCC(=O)O)n2)c1
InChIInChI=1S/C15H14ClN3O3S/c1-9-3-2-4-10(5-9)8-23-15-18-6-11(16)13(19-15)14(22)17-7-12(20)21/h2-6H,7-8H2,1H3,(H,17,22)(H,20,21)
InChIKeyHBMCWFSIHBSOIM-UHFFFAOYSA-N
XLogP2.55
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid with MolForge

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Related Compounds

ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
CID 19119510
5-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119624
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119538
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119581
N-[(3aS,7aR)-3-cyano-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 40872066
5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
CID 45155439
N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide
CID 2237846
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
CID 16772454
5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168607

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid (CID 51065004) is 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid is Cc1cccc(CSc2ncc(Cl)c(C(=O)NCC(=O)O)n2)c1.
What is the InChIKey of 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is HBMCWFSIHBSOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c1-9-3-2-4-10(5-9)8-23-15-18-6-11(16)13(19-15)14(22)17-7-12(20)21/h2-6H,7-8H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid?
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 351.82 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 51065004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).