1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one

C13H23N3O — CID 19754121

IUPAC1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one
SMILESCCCCCCCn1c(C)cc(=O)nc1NC
InChIInChI=1S/C13H23N3O/c1-4-5-6-7-8-9-16-11(2)10-12(17)15-13(16)14-3/h10H,4-9H2,1-3H3,(H,14,15,17)
InChIKeyKILACDPVUYLOTJ-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.56
Rot. Bonds7

About 1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one

1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one (PubChem CID 19754121) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one
PubChem CID19754121
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one
SMILESCCCCCCCn1c(C)cc(=O)nc1NC
InChIInChI=1S/C13H23N3O/c1-4-5-6-7-8-9-16-11(2)10-12(17)15-13(16)14-3/h10H,4-9H2,1-3H3,(H,14,15,17)
InChIKeyKILACDPVUYLOTJ-UHFFFAOYSA-N
XLogP2.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.56
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-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one?
The IUPAC name of 1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one (CID 19754121) is 1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one?
The canonical SMILES for 1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one is CCCCCCCn1c(C)cc(=O)nc1NC.
What is the InChIKey of 1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one?
The InChIKey is KILACDPVUYLOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-5-6-7-8-9-16-11(2)10-12(17)15-13(16)14-3/h10H,4-9H2,1-3H3,(H,14,15,17).
What are the key properties of 1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one?
1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one has a molecular weight of 237.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-6-methyl-2-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 19754121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).