4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one

C13H13N3O2 — CID 139438538

IUPAC4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one
SMILESCC1C=CC=C(C(=O)n2ccc(N)nc2=O)C=C1
InChIInChI=1S/C13H13N3O2/c1-9-3-2-4-10(6-5-9)12(17)16-8-7-11(14)15-13(16)18/h2-9H,1H3,(H2,14,15,18)
InChIKeyOGDLEDQBIGNNMR-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.15
Rot. Bonds1

About 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one

4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one (PubChem CID 139438538) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one
PubChem CID139438538
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one
SMILESCC1C=CC=C(C(=O)n2ccc(N)nc2=O)C=C1
InChIInChI=1S/C13H13N3O2/c1-9-3-2-4-10(6-5-9)12(17)16-8-7-11(14)15-13(16)18/h2-9H,1H3,(H2,14,15,18)
InChIKeyOGDLEDQBIGNNMR-UHFFFAOYSA-N
XLogP1.15
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one (CID 139438538) is 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one is CC1C=CC=C(C(=O)n2ccc(N)nc2=O)C=C1.
What is the InChIKey of 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one?
The InChIKey is OGDLEDQBIGNNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-3-2-4-10(6-5-9)12(17)16-8-7-11(14)15-13(16)18/h2-9H,1H3,(H2,14,15,18).
What are the key properties of 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one?
4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one has a molecular weight of 243.27 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-methylcyclohepta-1,3,6-triene-1-carbonyl)pyrimidin-2-one is sourced from PubChem (CID 139438538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).