7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid

C14H23N3O3 — CID 136958385

IUPAC7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESCC(C)c1nc(NCCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H23N3O3/c1-10(2)14-16-11(9-12(18)17-14)15-8-6-4-3-5-7-13(19)20/h9-10H,3-8H2,1-2H3,(H,19,20)(H2,15,16,17,18)
InChIKeyKXJBOBQIGMTYQY-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.34
Rot. Bonds9

About 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid

7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid (PubChem CID 136958385) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid
PubChem CID136958385
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESCC(C)c1nc(NCCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H23N3O3/c1-10(2)14-16-11(9-12(18)17-14)15-8-6-4-3-5-7-13(19)20/h9-10H,3-8H2,1-2H3,(H,19,20)(H2,15,16,17,18)
InChIKeyKXJBOBQIGMTYQY-UHFFFAOYSA-N
XLogP2.34
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic 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 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid (CID 136958385) is 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid is CC(C)c1nc(NCCCCCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid?
The InChIKey is KXJBOBQIGMTYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)14-16-11(9-12(18)17-14)15-8-6-4-3-5-7-13(19)20/h9-10H,3-8H2,1-2H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid?
7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid has a molecular weight of 281.36 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]heptanoic acid is sourced from PubChem (CID 136958385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).