6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine

C20H24BrN3 — CID 170286947

IUPAC6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine
SMILESC/C=C\CC1=NC(C2C=CC(C)=CC2)C=C(C2=CC(Br)CC=N2)N1
InChIInChI=1S/C20H24BrN3/c1-3-4-5-20-23-17(15-8-6-14(2)7-9-15)13-19(24-20)18-12-16(21)10-11-22-18/h3-4,6-8,11-13,15-17H,5,9-10H2,1-2H3,(H,23,24)/b4-3-
InChIKeyDPNZVKYUUFOODK-ARJAWSKDSA-N
MW386.34 g/mol
LogP4.85
Rot. Bonds4

About 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine

6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine (PubChem CID 170286947) has the molecular formula C20H24BrN3 and a molecular weight of 386.34 g/mol. Its IUPAC name is 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine
PubChem CID170286947
Molecular FormulaC20H24BrN3
Molecular Weight386.34 g/mol
Exact Mass385.12
IUPAC Name6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine
SMILESC/C=C\CC1=NC(C2C=CC(C)=CC2)C=C(C2=CC(Br)CC=N2)N1
InChIInChI=1S/C20H24BrN3/c1-3-4-5-20-23-17(15-8-6-14(2)7-9-15)13-19(24-20)18-12-16(21)10-11-22-18/h3-4,6-8,11-13,15-17H,5,9-10H2,1-2H3,(H,23,24)/b4-3-
InChIKeyDPNZVKYUUFOODK-ARJAWSKDSA-N
XLogP4.85
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine?
The IUPAC name of 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine (CID 170286947) is 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine.
What is the SMILES notation for 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine?
The canonical SMILES for 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine is C/C=C\CC1=NC(C2C=CC(C)=CC2)C=C(C2=CC(Br)CC=N2)N1.
What is the InChIKey of 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine?
The InChIKey is DPNZVKYUUFOODK-ARJAWSKDSA-N. The full InChI is InChI=1S/C20H24BrN3/c1-3-4-5-20-23-17(15-8-6-14(2)7-9-15)13-19(24-20)18-12-16(21)10-11-22-18/h3-4,6-8,11-13,15-17H,5,9-10H2,1-2H3,(H,23,24)/b4-3-.
What are the key properties of 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine?
6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine has a molecular weight of 386.34 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3,4-dihydropyridin-6-yl)-2-[(Z)-but-2-enyl]-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydropyrimidine is sourced from PubChem (CID 170286947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).