2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid

C14H15N3O3 — CID 136958951

IUPAC2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCc1nc(NCCc2ccccc2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H15N3O3/c1-9-16-12(8-13(18)17-9)15-7-6-10-4-2-3-5-11(10)14(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyQOHRJKMPNYGFRA-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.43
Rot. Bonds5

About 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid

2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid (PubChem CID 136958951) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
PubChem CID136958951
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCc1nc(NCCc2ccccc2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H15N3O3/c1-9-16-12(8-13(18)17-9)15-7-6-10-4-2-3-5-11(10)14(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyQOHRJKMPNYGFRA-UHFFFAOYSA-N
XLogP1.43
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid (CID 136958951) is 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid is Cc1nc(NCCc2ccccc2C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
The InChIKey is QOHRJKMPNYGFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-16-12(8-13(18)17-9)15-7-6-10-4-2-3-5-11(10)14(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid?
2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 136958951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).