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

C13H21N3O3 — CID 136958358

IUPAC6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCC(C)c1nc(NCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-9(2)13-15-10(8-11(17)16-13)14-7-5-3-4-6-12(18)19/h8-9H,3-7H2,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyLHZOCVNYAVYYOT-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.95
Rot. Bonds8

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

6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid (PubChem CID 136958358) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid
PubChem CID136958358
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCC(C)c1nc(NCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-9(2)13-15-10(8-11(17)16-13)14-7-5-3-4-6-12(18)19/h8-9H,3-7H2,1-2H3,(H,18,19)(H2,14,15,16,17)
InChIKeyLHZOCVNYAVYYOT-UHFFFAOYSA-N
XLogP1.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

6-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 135474215
4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 136695115
4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 136695116
4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 136695118
2-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136857997
4,4-dimethyl-2-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136857999
2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136858005
2-ethyl-4-(6-hydroxyhexylamino)-1H-pyrimidin-6-one
CID 136866828
4-(6-hydroxyhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136866829
4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136932111
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136958330
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136958332

Frequently Asked Questions

What is the IUPAC name of 6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid (CID 136958358) is 6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid is CC(C)c1nc(NCCCCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is LHZOCVNYAVYYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)13-15-10(8-11(17)16-13)14-7-5-3-4-6-12(18)19/h8-9H,3-7H2,1-2H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid?
6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 136958358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).