(2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen

C25H39FN2 — CID 143343982

IUPAC(2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen
SMILESC=C(CCC1=CC(C)=C(F)CC1)C1=N/C(=C/C=CC)N(C)C(C(=C)C)C1.CC.[H][H]
InChIInChI=1S/C23H31FN2.C2H6.H2/c1-7-8-9-23-25-21(15-22(16(2)3)26(23)6)17(4)10-11-19-12-13-20(24)18(5)14-19;1-2;/h7-9,14,22H,2,4,10-13,15H2,1,3,5-6H3;1-2H3;1H/b8-7?,23-9-;;
InChIKeyFMAPYAGSNWDNKO-RIUWMQNVSA-N
MW386.60 g/mol
LogP7.70
Rot. Bonds6

About (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen

(2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen (PubChem CID 143343982) has the molecular formula C25H39FN2 and a molecular weight of 386.60 g/mol. Its IUPAC name is (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen.

Molecular Properties

Compound Name(2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen
PubChem CID143343982
Molecular FormulaC25H39FN2
Molecular Weight386.60 g/mol
Exact Mass386.31
IUPAC Name(2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen
SMILESC=C(CCC1=CC(C)=C(F)CC1)C1=N/C(=C/C=CC)N(C)C(C(=C)C)C1.CC.[H][H]
InChIInChI=1S/C23H31FN2.C2H6.H2/c1-7-8-9-23-25-21(15-22(16(2)3)26(23)6)17(4)10-11-19-12-13-20(24)18(5)14-19;1-2;/h7-9,14,22H,2,4,10-13,15H2,1,3,5-6H3;1-2H3;1H/b8-7?,23-9-;;
InChIKeyFMAPYAGSNWDNKO-RIUWMQNVSA-N
XLogP7.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen with MolForge

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Related Compounds

(2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine
CID 143343983
ethane;2-[4-(4-fluoro-3,5-dimethylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-prop-2-enyl-4,8-dihydro-3H-pyrido[1,2-a]pyrimidine
CID 143345319
2-(1-Decyl-4-pyridinylidene)benzimidazole
CID 14867065
2-[2-(1-Decyl-4-pyridinylidene)ethylidene]-5,6-dimethylbenzimidazole
CID 14922173
2-[(2E)-2-(1-decyl-2-pyridinylidene)ethylidene]-5,6-dimethylbenzimidazole
CID 177632801

Frequently Asked Questions

What is the IUPAC name of (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen?
The IUPAC name of (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen (CID 143343982) is (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen.
What is the SMILES notation for (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen?
The canonical SMILES for (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen is C=C(CCC1=CC(C)=C(F)CC1)C1=N/C(=C/C=CC)N(C)C(C(=C)C)C1.CC.[H][H].
What is the InChIKey of (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen?
The InChIKey is FMAPYAGSNWDNKO-RIUWMQNVSA-N. The full InChI is InChI=1S/C23H31FN2.C2H6.H2/c1-7-8-9-23-25-21(15-22(16(2)3)26(23)6)17(4)10-11-19-12-13-20(24)18(5)14-19;1-2;/h7-9,14,22H,2,4,10-13,15H2,1,3,5-6H3;1-2H3;1H/b8-7?,23-9-;;.
What are the key properties of (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen?
(2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen has a molecular weight of 386.60 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-but-2-enylidene-6-[4-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]-3-methyl-4-prop-1-en-2-yl-4,5-dihydropyrimidine;ethane;molecular hydrogen is sourced from PubChem (CID 143343982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).