1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid

C15H23N3O3 — CID 136958617

IUPAC1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)c1nc(NC2(C(=O)O)CCCCCC2)cc(=O)[nH]1
InChIInChI=1S/C15H23N3O3/c1-10(2)13-16-11(9-12(19)17-13)18-15(14(20)21)7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3,(H,20,21)(H2,16,17,18,19)
InChIKeyJRKZJUNPTZOEND-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.48
Rot. Bonds4

About 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid

1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid (PubChem CID 136958617) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
PubChem CID136958617
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)c1nc(NC2(C(=O)O)CCCCCC2)cc(=O)[nH]1
InChIInChI=1S/C15H23N3O3/c1-10(2)13-16-11(9-12(19)17-13)18-15(14(20)21)7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3,(H,20,21)(H2,16,17,18,19)
InChIKeyJRKZJUNPTZOEND-UHFFFAOYSA-N
XLogP2.48
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-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

Frequently Asked Questions

What is the IUPAC name of 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid (CID 136958617) is 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid is CC(C)c1nc(NC2(C(=O)O)CCCCCC2)cc(=O)[nH]1.
What is the InChIKey of 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is JRKZJUNPTZOEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10(2)13-16-11(9-12(19)17-13)18-15(14(20)21)7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid?
1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 136958617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).