6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one

C12H19N3O — CID 67458751

IUPAC6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one
SMILESC=CCN(CCCCC)c1ccnc(=O)[nH]1
InChIInChI=1S/C12H19N3O/c1-3-5-6-10-15(9-4-2)11-7-8-13-12(16)14-11/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,13,14,16)
InChIKeyQOMWHZWXUJAKIQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.95
Rot. Bonds7

About 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one

6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one (PubChem CID 67458751) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one
PubChem CID67458751
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one
SMILESC=CCN(CCCCC)c1ccnc(=O)[nH]1
InChIInChI=1S/C12H19N3O/c1-3-5-6-10-15(9-4-2)11-7-8-13-12(16)14-11/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,13,14,16)
InChIKeyQOMWHZWXUJAKIQ-UHFFFAOYSA-N
XLogP1.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one?
The IUPAC name of 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one (CID 67458751) is 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one is C=CCN(CCCCC)c1ccnc(=O)[nH]1.
What is the InChIKey of 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one?
The InChIKey is QOMWHZWXUJAKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-5-6-10-15(9-4-2)11-7-8-13-12(16)14-11/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,13,14,16).
What are the key properties of 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one?
6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[pentyl(prop-2-enyl)amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 67458751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).