4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one

C6H3ClN4O — CID 137131854

IUPAC4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=c1[nH]cnc2ncnc(Cl)c12
InChIInChI=1S/C6H3ClN4O/c7-4-3-5(9-1-8-4)10-2-11-6(3)12/h1-2H,(H,8,9,10,11,12)
InChIKeyFXUNYBWENWDAQA-UHFFFAOYSA-N
MW182.57 g/mol
LogP0.37
Rot. Bonds

About 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one

4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137131854) has the molecular formula C6H3ClN4O and a molecular weight of 182.57 g/mol. Its IUPAC name is 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137131854
Molecular FormulaC6H3ClN4O
Molecular Weight182.57 g/mol
Exact Mass182.00
IUPAC Name4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=c1[nH]cnc2ncnc(Cl)c12
InChIInChI=1S/C6H3ClN4O/c7-4-3-5(9-1-8-4)10-2-11-6(3)12/h1-2H,(H,8,9,10,11,12)
InChIKeyFXUNYBWENWDAQA-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137131854) is 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one is O=c1[nH]cnc2ncnc(Cl)c12.
What is the InChIKey of 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is FXUNYBWENWDAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN4O/c7-4-3-5(9-1-8-4)10-2-11-6(3)12/h1-2H,(H,8,9,10,11,12).
What are the key properties of 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-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 4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137131854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).