2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C15H14ClN3O4 — CID 177377320

IUPAC2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(Cc2ccc(Cl)cc2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C15H14ClN3O4/c1-8-14(22)13(15(23)17-7-12(20)21)19-11(18-8)6-9-2-4-10(16)5-3-9/h2-5,22H,6-7H2,1H3,(H,17,23)(H,20,21)
InChIKeyGWCIYNITUQHCKT-UHFFFAOYSA-N
MW335.75 g/mol
LogP1.55
Rot. Bonds5

About 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 177377320) has the molecular formula C15H14ClN3O4 and a molecular weight of 335.75 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID177377320
Molecular FormulaC15H14ClN3O4
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Name2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(Cc2ccc(Cl)cc2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C15H14ClN3O4/c1-8-14(22)13(15(23)17-7-12(20)21)19-11(18-8)6-9-2-4-10(16)5-3-9/h2-5,22H,6-7H2,1H3,(H,17,23)(H,20,21)
InChIKeyGWCIYNITUQHCKT-UHFFFAOYSA-N
XLogP1.55
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 177377320) is 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(Cc2ccc(Cl)cc2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is GWCIYNITUQHCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4/c1-8-14(22)13(15(23)17-7-12(20)21)19-11(18-8)6-9-2-4-10(16)5-3-9/h2-5,22H,6-7H2,1H3,(H,17,23)(H,20,21).
What are the key properties of 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 335.75 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 177377320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).