1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one

C15H27N3O — CID 55087976

IUPAC1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one
SMILESCCCCCC(C)NCCn1c(C)cc(C)nc1=O
InChIInChI=1S/C15H27N3O/c1-5-6-7-8-12(2)16-9-10-18-14(4)11-13(3)17-15(18)19/h11-12,16H,5-10H2,1-4H3
InChIKeyDGXLNFZARUVCRV-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.42
Rot. Bonds8

About 1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one

1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 55087976) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID55087976
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one
SMILESCCCCCC(C)NCCn1c(C)cc(C)nc1=O
InChIInChI=1S/C15H27N3O/c1-5-6-7-8-12(2)16-9-10-18-14(4)11-13(3)17-15(18)19/h11-12,16H,5-10H2,1-4H3
InChIKeyDGXLNFZARUVCRV-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one (CID 55087976) is 1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one is CCCCCC(C)NCCn1c(C)cc(C)nc1=O.
What is the InChIKey of 1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is DGXLNFZARUVCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-5-6-7-8-12(2)16-9-10-18-14(4)11-13(3)17-15(18)19/h11-12,16H,5-10H2,1-4H3.
What are the key properties of 1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-(heptan-2-ylamino)ethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 265.40 g/mol, XLogP of 2.42, 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]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 55087976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).