3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one

C14H12N4O — CID 143457839

IUPAC3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one
SMILESCc1nc2ncncc2c(=O)n1C1=CCC=CC=C1
InChIInChI=1S/C14H12N4O/c1-10-17-13-12(8-15-9-16-13)14(19)18(10)11-6-4-2-3-5-7-11/h2-4,6-9H,5H2,1H3
InChIKeySAHXMVPNNYISFJ-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.85
Rot. Bonds1

About 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one

3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one (PubChem CID 143457839) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one
PubChem CID143457839
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one
SMILESCc1nc2ncncc2c(=O)n1C1=CCC=CC=C1
InChIInChI=1S/C14H12N4O/c1-10-17-13-12(8-15-9-16-13)14(19)18(10)11-6-4-2-3-5-7-11/h2-4,6-9H,5H2,1H3
InChIKeySAHXMVPNNYISFJ-UHFFFAOYSA-N
XLogP1.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one (CID 143457839) is 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one is Cc1nc2ncncc2c(=O)n1C1=CCC=CC=C1.
What is the InChIKey of 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is SAHXMVPNNYISFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-10-17-13-12(8-15-9-16-13)14(19)18(10)11-6-4-2-3-5-7-11/h2-4,6-9H,5H2,1H3.
What are the key properties of 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one?
3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 252.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,4,6-trien-1-yl-2-methylpyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 143457839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).