5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile

C33H37FN6O2 — CID 175630804

IUPAC5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile
SMILESC=C/C(C)=C\C(=C/C)n1c(=O)nc(NC2=CC(=C/C)/C(=N/C(C)CC)C=C2C)n(Cc2cc(C#N)c(F)cc2C)c1=O
InChIInChI=1S/C33H37FN6O2/c1-9-20(5)13-27(12-4)40-32(41)38-31(37-29-17-24(11-3)30(15-22(29)7)36-23(8)10-2)39(33(40)42)19-26-16-25(18-35)28(34)14-21(26)6/h9,11-17,23H,1,10,19H2,2-8H3,(H,37,38,41)/b20-13-,24-11-,27-12+,36-30+
InChIKeyZJOLKQYHANBOKO-WWCPDGMASA-N
MW568.70 g/mol
LogP6.21
Rot. Bonds9

About 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile

5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile (PubChem CID 175630804) has the molecular formula C33H37FN6O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile
PubChem CID175630804
Molecular FormulaC33H37FN6O2
Molecular Weight568.70 g/mol
Exact Mass568.30
IUPAC Name5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile
SMILESC=C/C(C)=C\C(=C/C)n1c(=O)nc(NC2=CC(=C/C)/C(=N/C(C)CC)C=C2C)n(Cc2cc(C#N)c(F)cc2C)c1=O
InChIInChI=1S/C33H37FN6O2/c1-9-20(5)13-27(12-4)40-32(41)38-31(37-29-17-24(11-3)30(15-22(29)7)36-23(8)10-2)39(33(40)42)19-26-16-25(18-35)28(34)14-21(26)6/h9,11-17,23H,1,10,19H2,2-8H3,(H,37,38,41)/b20-13-,24-11-,27-12+,36-30+
InChIKeyZJOLKQYHANBOKO-WWCPDGMASA-N
XLogP6.21
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile?
The IUPAC name of 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile (CID 175630804) is 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile?
The canonical SMILES for 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile is C=C/C(C)=C\C(=C/C)n1c(=O)nc(NC2=CC(=C/C)/C(=N/C(C)CC)C=C2C)n(Cc2cc(C#N)c(F)cc2C)c1=O.
What is the InChIKey of 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile?
The InChIKey is ZJOLKQYHANBOKO-WWCPDGMASA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-9-20(5)13-27(12-4)40-32(41)38-31(37-29-17-24(11-3)30(15-22(29)7)36-23(8)10-2)39(33(40)42)19-26-16-25(18-35)28(34)14-21(26)6/h9,11-17,23H,1,10,19H2,2-8H3,(H,37,38,41)/b20-13-,24-11-,27-12+,36-30+.
What are the key properties of 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile?
5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile has a molecular weight of 568.70 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(3Z)-4-butan-2-ylimino-3-ethylidene-6-methylcyclohexa-1,5-dien-1-yl]amino]-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2,4-dioxo-1,3,5-triazin-1-yl]methyl]-2-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 175630804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).