1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one

C12H16N4O — CID 121384081

IUPAC1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one
SMILESCC(C)c1ncc2cnc(=O)n(C(C)C)c2n1
InChIInChI=1S/C12H16N4O/c1-7(2)10-13-5-9-6-14-12(17)16(8(3)4)11(9)15-10/h5-8H,1-4H3
InChIKeyPNXBAUBLWACRNG-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.89
Rot. Bonds2

About 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one

1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 121384081) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one
PubChem CID121384081
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one
SMILESCC(C)c1ncc2cnc(=O)n(C(C)C)c2n1
InChIInChI=1S/C12H16N4O/c1-7(2)10-13-5-9-6-14-12(17)16(8(3)4)11(9)15-10/h5-8H,1-4H3
InChIKeyPNXBAUBLWACRNG-UHFFFAOYSA-N
XLogP1.89
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one (CID 121384081) is 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one is CC(C)c1ncc2cnc(=O)n(C(C)C)c2n1.
What is the InChIKey of 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is PNXBAUBLWACRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-7(2)10-13-5-9-6-14-12(17)16(8(3)4)11(9)15-10/h5-8H,1-4H3.
What are the key properties of 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one?
1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 232.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-di(propan-2-yl)pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 121384081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).