6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine

C33H39N3 — CID 139525755

IUPAC6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine
SMILESC1=CCCC(C2=C(C3C=CC=CC3)C(C3C=CC=CC3)N=C(C3C=CC(C4=CCCNC4)CC3)N2)=C1
InChIInChI=1S/C33H39N3/c1-4-11-25(12-5-1)30-31(26-13-6-2-7-14-26)35-33(36-32(30)27-15-8-3-9-16-27)28-20-18-24(19-21-28)29-17-10-22-34-23-29/h1-8,11,13,15,17-18,20,24-26,28,31,34H,9-10,12,14,16,19,21-23H2,(H,35,36)
InChIKeyWVGPMXNZKBJBJL-UHFFFAOYSA-N
MW477.70 g/mol
LogP6.65
Rot. Bonds5

About 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine

6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine (PubChem CID 139525755) has the molecular formula C33H39N3 and a molecular weight of 477.70 g/mol. Its IUPAC name is 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine
PubChem CID139525755
Molecular FormulaC33H39N3
Molecular Weight477.70 g/mol
Exact Mass477.31
IUPAC Name6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine
SMILESC1=CCCC(C2=C(C3C=CC=CC3)C(C3C=CC=CC3)N=C(C3C=CC(C4=CCCNC4)CC3)N2)=C1
InChIInChI=1S/C33H39N3/c1-4-11-25(12-5-1)30-31(26-13-6-2-7-14-26)35-33(36-32(30)27-15-8-3-9-16-27)28-20-18-24(19-21-28)29-17-10-22-34-23-29/h1-8,11,13,15,17-18,20,24-26,28,31,34H,9-10,12,14,16,19,21-23H2,(H,35,36)
InChIKeyWVGPMXNZKBJBJL-UHFFFAOYSA-N
XLogP6.65
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine?
The IUPAC name of 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine (CID 139525755) is 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine.
What is the SMILES notation for 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine?
The canonical SMILES for 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine is C1=CCCC(C2=C(C3C=CC=CC3)C(C3C=CC=CC3)N=C(C3C=CC(C4=CCCNC4)CC3)N2)=C1.
What is the InChIKey of 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine?
The InChIKey is WVGPMXNZKBJBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3/c1-4-11-25(12-5-1)30-31(26-13-6-2-7-14-26)35-33(36-32(30)27-15-8-3-9-16-27)28-20-18-24(19-21-28)29-17-10-22-34-23-29/h1-8,11,13,15,17-18,20,24-26,28,31,34H,9-10,12,14,16,19,21-23H2,(H,35,36).
What are the key properties of 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine?
6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine has a molecular weight of 477.70 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine is sourced from PubChem (CID 139525755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).