3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione

C12H14N4O2 — CID 163365413

IUPAC3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
SMILESCc1nc2nc(=O)n(C3CCCC3)cc2c(=O)[nH]1
InChIInChI=1S/C12H14N4O2/c1-7-13-10-9(11(17)14-7)6-16(12(18)15-10)8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,13,14,15,17,18)
InChIKeyBQEZRJQHKCMOPT-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.90
Rot. Bonds1

About 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione

3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione (PubChem CID 163365413) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
PubChem CID163365413
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione
SMILESCc1nc2nc(=O)n(C3CCCC3)cc2c(=O)[nH]1
InChIInChI=1S/C12H14N4O2/c1-7-13-10-9(11(17)14-7)6-16(12(18)15-10)8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,13,14,15,17,18)
InChIKeyBQEZRJQHKCMOPT-UHFFFAOYSA-N
XLogP0.90
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
The IUPAC name of 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione (CID 163365413) is 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione.
What is the SMILES notation for 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
The canonical SMILES for 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione is Cc1nc2nc(=O)n(C3CCCC3)cc2c(=O)[nH]1.
What is the InChIKey of 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
The InChIKey is BQEZRJQHKCMOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7-13-10-9(11(17)14-7)6-16(12(18)15-10)8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,13,14,15,17,18).
What are the key properties of 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione?
3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione has a molecular weight of 246.27 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-7-methyl-6H-pyrimido[4,5-d]pyrimidine-2,5-dione is sourced from PubChem (CID 163365413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).