ethane;9-methyl-7H-cyclohepta[d]pyrimidine

C12H16N2 — CID 156888216

IUPACethane;9-methyl-7H-cyclohepta[d]pyrimidine
SMILESCC.CC1=CCC=Cc2cncnc21
InChIInChI=1S/C10H10N2.C2H6/c1-8-4-2-3-5-9-6-11-7-12-10(8)9;1-2/h3-7H,2H2,1H3;1-2H3
InChIKeyLHIUQLSLPHGLMU-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.32
Rot. Bonds

About ethane;9-methyl-7H-cyclohepta[d]pyrimidine

ethane;9-methyl-7H-cyclohepta[d]pyrimidine (PubChem CID 156888216) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethane;9-methyl-7H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Nameethane;9-methyl-7H-cyclohepta[d]pyrimidine
PubChem CID156888216
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Nameethane;9-methyl-7H-cyclohepta[d]pyrimidine
SMILESCC.CC1=CCC=Cc2cncnc21
InChIInChI=1S/C10H10N2.C2H6/c1-8-4-2-3-5-9-6-11-7-12-10(8)9;1-2/h3-7H,2H2,1H3;1-2H3
InChIKeyLHIUQLSLPHGLMU-UHFFFAOYSA-N
XLogP3.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 143457839
8-methyl-6,7-dihydro-5H-pyrimido[5,4-c]carbazole
CID 71408712
3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 118516950
5,6-dihydropyrido[3,2-h]quinazoline
CID 15783775
ethane;5-methylpyrimidine
CID 91482227
3,5-dioxa-8,10-diazatricyclo[5.4.0.02,6]undeca-1(11),2(6),7,9-tetraene
CID 131852954
5-methyl-4-prop-1-enyl-7H-benzo[7]annulene
CID 91189228
ethane;7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 143170671
3,4-dimethylpyridine;bis(4,5-dimethylpyrimidine);ethane
CID 158803721
4-(1-methylimidazol-2-yl)pyrimidin-5-amine
CID 82411172

Frequently Asked Questions

What is the IUPAC name of ethane;9-methyl-7H-cyclohepta[d]pyrimidine?
The IUPAC name of ethane;9-methyl-7H-cyclohepta[d]pyrimidine (CID 156888216) is ethane;9-methyl-7H-cyclohepta[d]pyrimidine.
What is the SMILES notation for ethane;9-methyl-7H-cyclohepta[d]pyrimidine?
The canonical SMILES for ethane;9-methyl-7H-cyclohepta[d]pyrimidine is CC.CC1=CCC=Cc2cncnc21.
What is the InChIKey of ethane;9-methyl-7H-cyclohepta[d]pyrimidine?
The InChIKey is LHIUQLSLPHGLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C2H6/c1-8-4-2-3-5-9-6-11-7-12-10(8)9;1-2/h3-7H,2H2,1H3;1-2H3.
What are the key properties of ethane;9-methyl-7H-cyclohepta[d]pyrimidine?
ethane;9-methyl-7H-cyclohepta[d]pyrimidine has a molecular weight of 188.27 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-methyl-7H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 156888216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).