ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine

C20H26N2 — CID 142182218

IUPACethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine
SMILESCC.CC.CC1C=CC(c2ncc3c(n2)=CC=C=CC=3)=CC1
InChIInChI=1S/C16H14N2.2C2H6/c1-12-7-9-13(10-8-12)16-17-11-14-5-3-2-4-6-15(14)18-16;2*1-2/h3-7,9-12H,8H2,1H3;2*1-2H3
InChIKeyXHTDYSJCSAEWCU-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.79
Rot. Bonds1

About ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine

ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine (PubChem CID 142182218) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine.

Molecular Properties

Compound Nameethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine
PubChem CID142182218
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Nameethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine
SMILESCC.CC.CC1C=CC(c2ncc3c(n2)=CC=C=CC=3)=CC1
InChIInChI=1S/C16H14N2.2C2H6/c1-12-7-9-13(10-8-12)16-17-11-14-5-3-2-4-6-15(14)18-16;2*1-2/h3-7,9-12H,8H2,1H3;2*1-2H3
InChIKeyXHTDYSJCSAEWCU-UHFFFAOYSA-N
XLogP3.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6-Dimethylcyclohepta[d]pyrimidine
CID 70316666
(7R)-7-methyl-6,7-dihydroquinazoline
CID 89097060
6-methyl-6H-cyclohepta[d]pyrimidine
CID 89129896
6,7-Dimethyl-6,7-dihydroquinazoline
CID 90066646
(4E,5E)-4-ethylidene-5-prop-2-enylidenepyrimidine
CID 117650593
[(2E,8E,10E)-8-methyl-7-methylidene-10-(2-methyl-4-methylidenepyrimidin-5-ylidene)deca-2,4,8-trien-3-yl]phosphane
CID 126516035
(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine
CID 126516227
(4Z,5E)-5-[(2E,5Z,7Z)-5-ethenyl-3,7-dimethylnona-2,5,7-trienylidene]-4-propylidenepyrimidine
CID 126516283
(5E)-5-[(2E,4E)-3,4-dimethylhexa-2,4-dienylidene]-2-methyl-4-methylidenepyrimidine
CID 126516413
8,9-Dihydronaphtho[2,3-b][1,8]naphthyridine
CID 130290929
2,6-dimethyl-6H-pyrimido[4,5-c]azepine
CID 134242600
N-[(3E,4E)-6-[[(Z)-but-2-enylidene]amino]-3-ethylidene-2-methylidene-5-(methylideneamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienylidene]-N'-methylethanimidamide
CID 135198921

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine?
The IUPAC name of ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine (CID 142182218) is ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine.
What is the SMILES notation for ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine?
The canonical SMILES for ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine is CC.CC.CC1C=CC(c2ncc3c(n2)=CC=C=CC=3)=CC1.
What is the InChIKey of ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine?
The InChIKey is XHTDYSJCSAEWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2.2C2H6/c1-12-7-9-13(10-8-12)16-17-11-14-5-3-2-4-6-15(14)18-16;2*1-2/h3-7,9-12H,8H2,1H3;2*1-2H3.
What are the key properties of ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine?
ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine has a molecular weight of 294.44 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta[d]pyrimidine is sourced from PubChem (CID 142182218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).