4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C12H17N3O3 — CID 136958622

IUPAC4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cc(=O)[nH]cn2)(C(=O)O)CC1
InChIInChI=1S/C12H17N3O3/c1-8-2-4-12(5-3-8,11(17)18)15-9-6-10(16)14-7-13-9/h6-8H,2-5H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyPVJFOTHZKNYINM-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.22
Rot. Bonds3

About 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 136958622) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID136958622
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cc(=O)[nH]cn2)(C(=O)O)CC1
InChIInChI=1S/C12H17N3O3/c1-8-2-4-12(5-3-8,11(17)18)15-9-6-10(16)14-7-13-9/h6-8H,2-5H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyPVJFOTHZKNYINM-UHFFFAOYSA-N
XLogP1.22
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclohexyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958586
2-cyclohexyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958589
1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 136958606
1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136958610
1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136958611
1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136958613
1-[(6-oxo-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
CID 136958616
1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 136958621
4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136958623
1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 136958624
1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 136958625
1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 136958626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 136958622) is 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is CC1CCC(Nc2cc(=O)[nH]cn2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is PVJFOTHZKNYINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-2-4-12(5-3-8,11(17)18)15-9-6-10(16)14-7-13-9/h6-8H,2-5H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).