2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one

C6H3ClN4O — CID 135433733

IUPAC2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one
SMILESO=c1[nH]cnc2cnc(Cl)nc12
InChIInChI=1S/C6H3ClN4O/c7-6-8-1-3-4(11-6)5(12)10-2-9-3/h1-2H,(H,9,10,12)
InChIKeyOBLBJCVARYVWJH-UHFFFAOYSA-N
MW182.57 g/mol
LogP0.37
Rot. Bonds

About 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one

2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one (PubChem CID 135433733) has the molecular formula C6H3ClN4O and a molecular weight of 182.57 g/mol. Its IUPAC name is 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one
PubChem CID135433733
Molecular FormulaC6H3ClN4O
Molecular Weight182.57 g/mol
Exact Mass182.00
IUPAC Name2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one
SMILESO=c1[nH]cnc2cnc(Cl)nc12
InChIInChI=1S/C6H3ClN4O/c7-6-8-1-3-4(11-6)5(12)10-2-9-3/h1-2H,(H,9,10,12)
InChIKeyOBLBJCVARYVWJH-UHFFFAOYSA-N
XLogP0.37
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.57
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one?
The IUPAC name of 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one (CID 135433733) is 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one?
The canonical SMILES for 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one is O=c1[nH]cnc2cnc(Cl)nc12.
What is the InChIKey of 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one?
The InChIKey is OBLBJCVARYVWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN4O/c7-6-8-1-3-4(11-6)5(12)10-2-9-3/h1-2H,(H,9,10,12).
What are the key properties of 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one?
2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one has a molecular weight of 182.57 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one is sourced from PubChem (CID 135433733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).