2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one

C15H20N2O — CID 142146993

IUPAC2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one
SMILESCCCCc1nc2c(c(=O)[nH]1)C=CC(C)(C)C=C2
InChIInChI=1S/C15H20N2O/c1-4-5-6-13-16-12-8-10-15(2,3)9-7-11(12)14(18)17-13/h7-10H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyATSLFYJOTCFDNZ-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.18
Rot. Bonds3

About 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one

2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one (PubChem CID 142146993) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one
PubChem CID142146993
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one
SMILESCCCCc1nc2c(c(=O)[nH]1)C=CC(C)(C)C=C2
InChIInChI=1S/C15H20N2O/c1-4-5-6-13-16-12-8-10-15(2,3)9-7-11(12)14(18)17-13/h7-10H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyATSLFYJOTCFDNZ-UHFFFAOYSA-N
XLogP3.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one (CID 142146993) is 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one is CCCCc1nc2c(c(=O)[nH]1)C=CC(C)(C)C=C2.
What is the InChIKey of 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one?
The InChIKey is ATSLFYJOTCFDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-4-5-6-13-16-12-8-10-15(2,3)9-7-11(12)14(18)17-13/h7-10H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one?
2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one has a molecular weight of 244.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7,7-dimethyl-3H-cyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 142146993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).