2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one

C11H12N2O — CID 142146994

IUPAC2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)C=CC(C)C=C2
InChIInChI=1S/C11H12N2O/c1-7-3-5-9-10(6-4-7)12-8(2)13-11(9)14/h3-7H,1-2H3,(H,12,13,14)
InChIKeyCCXMUIZDPGKGGR-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.75
Rot. Bonds

About 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one

2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one (PubChem CID 142146994) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one
PubChem CID142146994
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)C=CC(C)C=C2
InChIInChI=1S/C11H12N2O/c1-7-3-5-9-10(6-4-7)12-8(2)13-11(9)14/h3-7H,1-2H3,(H,12,13,14)
InChIKeyCCXMUIZDPGKGGR-UHFFFAOYSA-N
XLogP1.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one (CID 142146994) is 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)C=CC(C)C=C2.
What is the InChIKey of 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is CCXMUIZDPGKGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-7-3-5-9-10(6-4-7)12-8(2)13-11(9)14/h3-7H,1-2H3,(H,12,13,14).
What are the key properties of 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one?
2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 188.23 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3,7-dihydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 142146994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).