8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine

C28H43N3 — CID 130183252

IUPAC8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESC=C1NC(C2=CC=C(C)CC2)=NC2=C1CN(C(=C)CC(CC)CCC)CC2CCCC
InChIInChI=1S/C28H43N3/c1-7-10-12-25-18-31(21(5)17-23(9-3)11-8-2)19-26-22(6)29-28(30-27(25)26)24-15-13-20(4)14-16-24/h13,15,23,25H,5-12,14,16-19H2,1-4H3,(H,29,30)
InChIKeyIJJWSPGLKSRILQ-UHFFFAOYSA-N
MW421.67 g/mol
LogP7.27
Rot. Bonds10

About 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine

8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 130183252) has the molecular formula C28H43N3 and a molecular weight of 421.67 g/mol. Its IUPAC name is 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID130183252
Molecular FormulaC28H43N3
Molecular Weight421.67 g/mol
Exact Mass421.35
IUPAC Name8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESC=C1NC(C2=CC=C(C)CC2)=NC2=C1CN(C(=C)CC(CC)CCC)CC2CCCC
InChIInChI=1S/C28H43N3/c1-7-10-12-25-18-31(21(5)17-23(9-3)11-8-2)19-26-22(6)29-28(30-27(25)26)24-15-13-20(4)14-16-24/h13,15,23,25H,5-12,14,16-19H2,1-4H3,(H,29,30)
InChIKeyIJJWSPGLKSRILQ-UHFFFAOYSA-N
XLogP7.27
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 130183252) is 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine is C=C1NC(C2=CC=C(C)CC2)=NC2=C1CN(C(=C)CC(CC)CCC)CC2CCCC.
What is the InChIKey of 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is IJJWSPGLKSRILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3/c1-7-10-12-25-18-31(21(5)17-23(9-3)11-8-2)19-26-22(6)29-28(30-27(25)26)24-15-13-20(4)14-16-24/h13,15,23,25H,5-12,14,16-19H2,1-4H3,(H,29,30).
What are the key properties of 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine?
8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 421.67 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-6-(4-ethylhept-1-en-2-yl)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-methylidene-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 130183252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).