2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C18H22N2O — CID 135975262

IUPAC2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CCCCC3)cc1C
InChIInChI=1S/C18H22N2O/c1-12-8-9-14(10-13(12)2)11-17-19-16-7-5-3-4-6-15(16)18(21)20-17/h8-10H,3-7,11H2,1-2H3,(H,19,20,21)
InChIKeyXUMLFDAFEGGECR-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.25
Rot. Bonds2

About 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975262) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975262
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CCCCC3)cc1C
InChIInChI=1S/C18H22N2O/c1-12-8-9-14(10-13(12)2)11-17-19-16-7-5-3-4-6-15(16)18(21)20-17/h8-10H,3-7,11H2,1-2H3,(H,19,20,21)
InChIKeyXUMLFDAFEGGECR-UHFFFAOYSA-N
XLogP3.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975333
2-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135850609
4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 55131237
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975205
2-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136924665
2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
7-[(3,4-dimethylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865122
N-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135622631
N-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)methyl]formamide
CID 145361714
2-[(3,4-dimethylphenyl)methyl]-N-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63487302
2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481653

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975262) is 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is Cc1ccc(Cc2nc3c(c(=O)[nH]2)CCCCC3)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is XUMLFDAFEGGECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-12-8-9-14(10-13(12)2)11-17-19-16-7-5-3-4-6-15(16)18(21)20-17/h8-10H,3-7,11H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 282.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).