2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine

C12H16N2 — CID 143028502

IUPAC2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine
SMILESCN1CCCN=C1C1=CC=CCC=C1
InChIInChI=1S/C12H16N2/c1-14-10-6-9-13-12(14)11-7-4-2-3-5-8-11/h2,4-5,7-8H,3,6,9-10H2,1H3
InChIKeyBMNAITCULSBPRZ-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.16
Rot. Bonds1

About 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine

2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine (PubChem CID 143028502) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine.

Molecular Properties

Compound Name2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine
PubChem CID143028502
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine
SMILESCN1CCCN=C1C1=CC=CCC=C1
InChIInChI=1S/C12H16N2/c1-14-10-6-9-13-12(14)11-7-4-2-3-5-8-11/h2,4-5,7-8H,3,6,9-10H2,1H3
InChIKeyBMNAITCULSBPRZ-UHFFFAOYSA-N
XLogP2.16
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-diethyl-6-methyl-3H-azepin-2-amine
CID 12218529
N,N-diethyl-5-methyl-3H-azepin-2-amine
CID 12218538
N,N-diethyl-3,6-dimethyl-3H-azepin-2-amine
CID 85790496
N,N-diethyl-5,6-dimethyl-3H-azepin-2-amine
CID 172418770
9-ethyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine
CID 89691873
(4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine
CID 129163450
ethane;N-ethyl-N,5-dimethylcyclohepta-1,4,6-triene-1-carboximidamide
CID 141997058
(5E)-N,N,2,4-tetramethyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-amine
CID 142229076
N-ethyl-N,2-dimethyl-6H-cyclohepta[d]pyrimidin-4-amine
CID 142229587
N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine
CID 142230500
2-cyclohexa-1,5-dien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine
CID 142943250
(2Z)-N,2,4-trimethyl-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-imine
CID 144024486

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine?
The IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine (CID 143028502) is 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine.
What is the SMILES notation for 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine?
The canonical SMILES for 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine is CN1CCCN=C1C1=CC=CCC=C1.
What is the InChIKey of 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine?
The InChIKey is BMNAITCULSBPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-14-10-6-9-13-12(14)11-7-4-2-3-5-8-11/h2,4-5,7-8H,3,6,9-10H2,1H3.
What are the key properties of 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine?
2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine has a molecular weight of 188.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine is sourced from PubChem (CID 143028502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).