(4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine

C20H27N3 — CID 176519290

IUPAC(4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine
SMILESC=C(C)/C=C1\N=C(C)NC(C2=CC=C(C(C)(C)C)[C@H](C)C=C2)=N1
InChIInChI=1S/C20H27N3/c1-13(2)12-18-21-15(4)22-19(23-18)16-9-8-14(3)17(11-10-16)20(5,6)7/h8-12,14H,1H2,2-7H3,(H,21,22,23)/b18-12+/t14-/m1/s1
InChIKeyIIPWQAVVKIRLNH-CRRKTRLDSA-N
MW309.46 g/mol
LogP4.93
Rot. Bonds2

About (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine

(4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine (PubChem CID 176519290) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine.

Molecular Properties

Compound Name(4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine
PubChem CID176519290
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name(4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine
SMILESC=C(C)/C=C1\N=C(C)NC(C2=CC=C(C(C)(C)C)[C@H](C)C=C2)=N1
InChIInChI=1S/C20H27N3/c1-13(2)12-18-21-15(4)22-19(23-18)16-9-8-14(3)17(11-10-16)20(5,6)7/h8-12,14H,1H2,2-7H3,(H,21,22,23)/b18-12+/t14-/m1/s1
InChIKeyIIPWQAVVKIRLNH-CRRKTRLDSA-N
XLogP4.93
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine with MolForge

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Related Compounds

(5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine
CID 123273723
(3R)-5-ethenyl-3,6-dimethyl-N-[(1E,3Z)-4-methylcycloocta-1,3,6-trien-1-yl]-3,4-dihydropyridin-2-amine
CID 173961381

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine?
The IUPAC name of (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine (CID 176519290) is (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine.
What is the SMILES notation for (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine?
The canonical SMILES for (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine is C=C(C)/C=C1\N=C(C)NC(C2=CC=C(C(C)(C)C)[C@H](C)C=C2)=N1.
What is the InChIKey of (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine?
The InChIKey is IIPWQAVVKIRLNH-CRRKTRLDSA-N. The full InChI is InChI=1S/C20H27N3/c1-13(2)12-18-21-15(4)22-19(23-18)16-9-8-14(3)17(11-10-16)20(5,6)7/h8-12,14H,1H2,2-7H3,(H,21,22,23)/b18-12+/t14-/m1/s1.
What are the key properties of (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine?
(4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine has a molecular weight of 309.46 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine is sourced from PubChem (CID 176519290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).