(6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine

C23H34N2 — CID 167082863

IUPAC(6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine
SMILESC=C(N1C(C)=NC=C/C1=C(/C)C(CC)CCC)C1(C)C=CC(C)=CC1
InChIInChI=1S/C23H34N2/c1-8-10-21(9-2)18(4)22-13-16-24-20(6)25(22)19(5)23(7)14-11-17(3)12-15-23/h11-14,16,21H,5,8-10,15H2,1-4,6-7H3/b22-18+
InChIKeyXXPZMCXUYVOEHC-RELWKKBWSA-N
MW338.54 g/mol
LogP6.76
Rot. Bonds6

About (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine

(6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine (PubChem CID 167082863) has the molecular formula C23H34N2 and a molecular weight of 338.54 g/mol. Its IUPAC name is (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine.

Molecular Properties

Compound Name(6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine
PubChem CID167082863
Molecular FormulaC23H34N2
Molecular Weight338.54 g/mol
Exact Mass338.27
IUPAC Name(6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine
SMILESC=C(N1C(C)=NC=C/C1=C(/C)C(CC)CCC)C1(C)C=CC(C)=CC1
InChIInChI=1S/C23H34N2/c1-8-10-21(9-2)18(4)22-13-16-24-20(6)25(22)19(5)23(7)14-11-17(3)12-15-23/h11-14,16,21H,5,8-10,15H2,1-4,6-7H3/b22-18+
InChIKeyXXPZMCXUYVOEHC-RELWKKBWSA-N
XLogP6.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine?
The IUPAC name of (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine (CID 167082863) is (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine.
What is the SMILES notation for (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine?
The canonical SMILES for (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine is C=C(N1C(C)=NC=C/C1=C(/C)C(CC)CCC)C1(C)C=CC(C)=CC1.
What is the InChIKey of (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine?
The InChIKey is XXPZMCXUYVOEHC-RELWKKBWSA-N. The full InChI is InChI=1S/C23H34N2/c1-8-10-21(9-2)18(4)22-13-16-24-20(6)25(22)19(5)23(7)14-11-17(3)12-15-23/h11-14,16,21H,5,8-10,15H2,1-4,6-7H3/b22-18+.
What are the key properties of (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine?
(6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine has a molecular weight of 338.54 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-1-[1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenyl]-6-(3-ethylhexan-2-ylidene)-2-methylpyrimidine is sourced from PubChem (CID 167082863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).