9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine

C19H26N2 — CID 90705010

IUPAC9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine
SMILESC=CC1=CC=CC(C)C1C1=C2NC(C)=NCC2CCCC1
InChIInChI=1S/C19H26N2/c1-4-15-10-7-8-13(2)18(15)17-11-6-5-9-16-12-20-14(3)21-19(16)17/h4,7-8,10,13,16,18H,1,5-6,9,11-12H2,2-3H3,(H,20,21)
InChIKeyMVZXMMQZAWVFTH-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.39
Rot. Bonds2

About 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine

9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine (PubChem CID 90705010) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine
PubChem CID90705010
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine
SMILESC=CC1=CC=CC(C)C1C1=C2NC(C)=NCC2CCCC1
InChIInChI=1S/C19H26N2/c1-4-15-10-7-8-13(2)18(15)17-11-6-5-9-16-12-20-14(3)21-19(16)17/h4,7-8,10,13,16,18H,1,5-6,9,11-12H2,2-3H3,(H,20,21)
InChIKeyMVZXMMQZAWVFTH-UHFFFAOYSA-N
XLogP4.39
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,6-Dipentylcyclohex-2-en-1-yl)-4,6-dimethyl-1,4-dihydro-1,3,5-triazine
CID 126728107
ethane;5-methyl-1a,4,7,7b-tetrahydro-1H-cyclopropa[f]quinazoline
CID 144041215
(5Z,7Z,9E)-10-[4-(1a,7a-dihydro-1H-cyclopropa[b]naphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,9-dimethyl-1,4-dihydro-1,3-diazecine;ethane
CID 145340795
(3R,5S)-N-[4-(aminomethyl)-5-propan-2-ylcyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3,4,5-tetrahydropyridin-6-amine
CID 163530954
2,6-dimethyl-6-[(5R)-4-methyl-5-[(2S,3R)-3-methylpentan-2-yl]-2-propan-2-ylcyclopenta-1,3-dien-1-yl]-4,5-dihydro-1H-pyrimidine
CID 163726822
N-[(3E,5Z,7Z)-3-tert-butyl-5-ethenyl-7-methylnona-1,3,5,7-tetraen-4-yl]-N'-[4-[(4E)-2,4-dimethylhexa-1,4-dien-3-yl]cyclohexyl]ethanimidamide
CID 173922755
(5E,6E)-4-ethyl-2-methyl-4-(2-methylcyclopropyl)-5-prop-2-enylidene-6-propylidene-1H-pyrimidine
CID 144633834
(5Z,7Z,9E)-10-[4-(1a,7a-dihydro-1H-cyclopropa[b]naphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,9-dimethyl-1,4-dihydro-1,3-diazecine
CID 145340796

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine?
The IUPAC name of 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine (CID 90705010) is 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine?
The canonical SMILES for 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine is C=CC1=CC=CC(C)C1C1=C2NC(C)=NCC2CCCC1.
What is the InChIKey of 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine?
The InChIKey is MVZXMMQZAWVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-4-15-10-7-8-13(2)18(15)17-11-6-5-9-16-12-20-14(3)21-19(16)17/h4,7-8,10,13,16,18H,1,5-6,9,11-12H2,2-3H3,(H,20,21).
What are the key properties of 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine?
9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine has a molecular weight of 282.43 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethenyl-6-methylcyclohexa-2,4-dien-1-yl)-2-methyl-4,4a,5,6,7,8-hexahydro-1H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 90705010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).