(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

C23H31FN2 — CID 143343983

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

(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 (PubChem CID 143343983) has the molecular formula C23H31FN2 and a molecular weight of 354.51 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.

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
• PubChem CID: 143343983
• Molecular Formula: C23H31FN2
• Molecular Weight: 354.51 g/mol
• Exact Mass: 354.25
• 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
• SMILES: C=C(CCC1=CC(C)=C(F)CC1)C1=N/C(=C/C=CC)N(C)C(C(=C)C)C1
• InChI: InChI=1S/C23H31FN2/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/h7-9,14,22H,2,4,10-13,15H2,1,3,5-6H3/b8-7?,23-9-
• InChIKey: BXUBHJIJIVQDOK-ANCOQWPCSA-N
• XLogP: 6.43
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.51
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

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?

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 (CID 143343983) 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.

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?

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 is C=C(CCC1=CC(C)=C(F)CC1)C1=N/C(=C/C=CC)N(C)C(C(=C)C)C1.

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?

The InChIKey is BXUBHJIJIVQDOK-ANCOQWPCSA-N. The full InChI is InChI=1S/C23H31FN2/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/h7-9,14,22H,2,4,10-13,15H2,1,3,5-6H3/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?

(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 has a molecular weight of 354.51 g/mol, XLogP of 6.43, 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 is sourced from PubChem (CID 143343983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).