1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one

C13H23N3O — CID 62562236

IUPAC1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one
SMILESCCCCCC(C)NCCn1cccnc1=O
InChIInChI=1S/C13H23N3O/c1-3-4-5-7-12(2)14-9-11-16-10-6-8-15-13(16)17/h6,8,10,12,14H,3-5,7,9,11H2,1-2H3
InChIKeyPEIJRKTWQFCTOO-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.80
Rot. Bonds8

About 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one

1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one (PubChem CID 62562236) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one
PubChem CID62562236
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one
SMILESCCCCCC(C)NCCn1cccnc1=O
InChIInChI=1S/C13H23N3O/c1-3-4-5-7-12(2)14-9-11-16-10-6-8-15-13(16)17/h6,8,10,12,14H,3-5,7,9,11H2,1-2H3
InChIKeyPEIJRKTWQFCTOO-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one 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

N-[2-(2-ethylimidazol-1-yl)ethyl]heptan-2-amine
CID 62565525
3-[2-(heptan-2-ylamino)ethyl]quinazolin-4-one
CID 62563376
N-(3-pyrazol-1-ylpropyl)octan-2-amine
CID 112700088
1-[2-(ethylamino)ethyl]pyrimidin-2-one
CID 61386971
N-[2-(2-thiophen-2-ylimidazol-1-yl)ethyl]heptan-2-amine
CID 62566840
1-[3-(propylamino)propyl]pyrimidin-2-one
CID 61386974
1-[3-(2-methylpropylamino)propyl]pyrimidin-2-one
CID 62562943
1-[2-(dicyclopropylmethylamino)ethyl]pyrimidin-2-one
CID 62563636
5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one
CID 66310003
N-[2-(7-ethylindol-1-yl)ethyl]heptan-2-amine
CID 63504333
1-[2-(tert-butylamino)ethyl]pyrimidin-2-one
CID 61386947
N-(2-imidazol-1-ylethyl)heptan-2-amine
CID 60688086

Frequently Asked Questions

What is the IUPAC name of 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one (CID 62562236) is 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one is CCCCCC(C)NCCn1cccnc1=O.
What is the InChIKey of 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one?
The InChIKey is PEIJRKTWQFCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-4-5-7-12(2)14-9-11-16-10-6-8-15-13(16)17/h6,8,10,12,14H,3-5,7,9,11H2,1-2H3.
What are the key properties of 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one?
1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one has a molecular weight of 237.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one is sourced from PubChem (CID 62562236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).