2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one

C15H14N4O2 — CID 135744761

IUPAC2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCCOc1ccccc1-c1nc2ncncc2c(=O)[nH]1
InChIInChI=1S/C15H14N4O2/c1-2-7-21-12-6-4-3-5-10(12)14-18-13-11(15(20)19-14)8-16-9-17-13/h3-6,8-9H,2,7H2,1H3,(H,16,17,18,19,20)
InChIKeyJSQKADIKWSKCGA-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.17
Rot. Bonds4

About 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one

2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 135744761) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID135744761
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCCOc1ccccc1-c1nc2ncncc2c(=O)[nH]1
InChIInChI=1S/C15H14N4O2/c1-2-7-21-12-6-4-3-5-10(12)14-18-13-11(15(20)19-14)8-16-9-17-13/h3-6,8-9H,2,7H2,1H3,(H,16,17,18,19,20)
InChIKeyJSQKADIKWSKCGA-UHFFFAOYSA-N
XLogP2.17
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 135744761) is 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one is CCCOc1ccccc1-c1nc2ncncc2c(=O)[nH]1.
What is the InChIKey of 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is JSQKADIKWSKCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-2-7-21-12-6-4-3-5-10(12)14-18-13-11(15(20)19-14)8-16-9-17-13/h3-6,8-9H,2,7H2,1H3,(H,16,17,18,19,20).
What are the key properties of 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one?
2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 282.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propoxyphenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 135744761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).