3-[2-(hexylamino)ethyl]pyrimidin-4-one

C12H21N3O — CID 63794565

IUPAC3-[2-(hexylamino)ethyl]pyrimidin-4-one
SMILESCCCCCCNCCn1cnccc1=O
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-7-13-9-10-15-11-14-8-6-12(15)16/h6,8,11,13H,2-5,7,9-10H2,1H3
InChIKeyROBNFQBZGSYDNI-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.41
Rot. Bonds8

About 3-[2-(hexylamino)ethyl]pyrimidin-4-one

3-[2-(hexylamino)ethyl]pyrimidin-4-one (PubChem CID 63794565) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[2-(hexylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(hexylamino)ethyl]pyrimidin-4-one
PubChem CID63794565
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-[2-(hexylamino)ethyl]pyrimidin-4-one
SMILESCCCCCCNCCn1cnccc1=O
InChIInChI=1S/C12H21N3O/c1-2-3-4-5-7-13-9-10-15-11-14-8-6-12(15)16/h6,8,11,13H,2-5,7,9-10H2,1H3
InChIKeyROBNFQBZGSYDNI-UHFFFAOYSA-N
XLogP1.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.41
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 3-[2-(hexylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(hexylamino)ethyl]pyrimidin-4-one (CID 63794565) is 3-[2-(hexylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(hexylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(hexylamino)ethyl]pyrimidin-4-one is CCCCCCNCCn1cnccc1=O.
What is the InChIKey of 3-[2-(hexylamino)ethyl]pyrimidin-4-one?
The InChIKey is ROBNFQBZGSYDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-3-4-5-7-13-9-10-15-11-14-8-6-12(15)16/h6,8,11,13H,2-5,7,9-10H2,1H3.
What are the key properties of 3-[2-(hexylamino)ethyl]pyrimidin-4-one?
3-[2-(hexylamino)ethyl]pyrimidin-4-one has a molecular weight of 223.32 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hexylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63794565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).