4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid

C13H22N4O3 — CID 136958995

IUPAC4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCNc1nc[nH]c(=O)c1N)CCC(=O)O
InChIInChI=1S/C13H22N4O3/c1-8(2)9(3-4-10(18)19)5-6-15-12-11(14)13(20)17-7-16-12/h7-9H,3-6,14H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyCIUGFJSHAXFXTC-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.29
Rot. Bonds8

About 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid

4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid (PubChem CID 136958995) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
PubChem CID136958995
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCNc1nc[nH]c(=O)c1N)CCC(=O)O
InChIInChI=1S/C13H22N4O3/c1-8(2)9(3-4-10(18)19)5-6-15-12-11(14)13(20)17-7-16-12/h7-9H,3-6,14H2,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyCIUGFJSHAXFXTC-UHFFFAOYSA-N
XLogP1.29
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic 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 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
The IUPAC name of 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid (CID 136958995) is 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid.
What is the SMILES notation for 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
The canonical SMILES for 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid is CC(C)C(CCNc1nc[nH]c(=O)c1N)CCC(=O)O.
What is the InChIKey of 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
The InChIKey is CIUGFJSHAXFXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-8(2)9(3-4-10(18)19)5-6-15-12-11(14)13(20)17-7-16-12/h7-9H,3-6,14H2,1-2H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid?
4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-5-methylhexanoic acid is sourced from PubChem (CID 136958995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).