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

C10H14N2O — CID 135975246

IUPAC2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C10H14N2O/c1-7-11-9-6-4-2-3-5-8(9)10(13)12-7/h2-6H2,1H3,(H,11,12,13)
InChIKeyJTFZGLISAWFWMJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.35
Rot. Bonds

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

2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975246) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975246
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C10H14N2O/c1-7-11-9-6-4-2-3-5-8(9)10(13)12-7/h2-6H2,1H3,(H,11,12,13)
InChIKeyJTFZGLISAWFWMJ-UHFFFAOYSA-N
XLogP1.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135741595
2-methoxy-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135995422
2-[2-(methylamino)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975333
2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975262
2-iodo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136981066
2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137223582
2-(1-methoxycyclopentyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136773820
2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride
CID 136666284
2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975277
2-(2-methoxybutan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136963754
2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136829190

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975246) is 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CCCCC2.
What is the InChIKey of 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is JTFZGLISAWFWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7-11-9-6-4-2-3-5-8(9)10(13)12-7/h2-6H2,1H3,(H,11,12,13).
What are the key properties of 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 178.23 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).