2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one

C13H10N4O2 — CID 136668680

IUPAC2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1ccc(-c2ncc3c(=O)[nH]cnc3n2)cc1
InChIInChI=1S/C13H10N4O2/c1-19-9-4-2-8(3-5-9)11-14-6-10-12(17-11)15-7-16-13(10)18/h2-7H,1H3,(H,14,15,16,17,18)
InChIKeyXFXKKZJMHCVHSF-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.39
Rot. Bonds2

About 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one

2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 136668680) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID136668680
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1ccc(-c2ncc3c(=O)[nH]cnc3n2)cc1
InChIInChI=1S/C13H10N4O2/c1-19-9-4-2-8(3-5-9)11-14-6-10-12(17-11)15-7-16-13(10)18/h2-7H,1H3,(H,14,15,16,17,18)
InChIKeyXFXKKZJMHCVHSF-UHFFFAOYSA-N
XLogP1.39
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 136668680) is 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one is COc1ccc(-c2ncc3c(=O)[nH]cnc3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is XFXKKZJMHCVHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-19-9-4-2-8(3-5-9)11-14-6-10-12(17-11)15-7-16-13(10)18/h2-7H,1H3,(H,14,15,16,17,18).
What are the key properties of 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 254.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 136668680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).