N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine

C21H25Br2FN4 — CID 143059536

IUPACN-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine
SMILESC=NN1C(N2CCC(C)CC2)=C(c2ccc(F)cc2)C=N/C1=C\C(Br)C(C)Br
InChIInChI=1S/C21H25Br2FN4/c1-14-8-10-27(11-9-14)21-18(16-4-6-17(24)7-5-16)13-26-20(28(21)25-3)12-19(23)15(2)22/h4-7,12-15,19H,3,8-11H2,1-2H3/b20-12+
InChIKeyJNRVCXIQMVXIMH-UDWIEESQSA-N
MW512.27 g/mol
LogP5.62
Rot. Bonds5

About N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine

N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine (PubChem CID 143059536) has the molecular formula C21H25Br2FN4 and a molecular weight of 512.27 g/mol. Its IUPAC name is N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine.

Molecular Properties

Compound NameN-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine
PubChem CID143059536
Molecular FormulaC21H25Br2FN4
Molecular Weight512.27 g/mol
Exact Mass510.04
IUPAC NameN-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine
SMILESC=NN1C(N2CCC(C)CC2)=C(c2ccc(F)cc2)C=N/C1=C\C(Br)C(C)Br
InChIInChI=1S/C21H25Br2FN4/c1-14-8-10-27(11-9-14)21-18(16-4-6-17(24)7-5-16)13-26-20(28(21)25-3)12-19(23)15(2)22/h4-7,12-15,19H,3,8-11H2,1-2H3/b20-12+
InChIKeyJNRVCXIQMVXIMH-UDWIEESQSA-N
XLogP5.62
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.27
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine?
The IUPAC name of N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine (CID 143059536) is N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine.
What is the SMILES notation for N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine?
The canonical SMILES for N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine is C=NN1C(N2CCC(C)CC2)=C(c2ccc(F)cc2)C=N/C1=C\C(Br)C(C)Br.
What is the InChIKey of N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine?
The InChIKey is JNRVCXIQMVXIMH-UDWIEESQSA-N. The full InChI is InChI=1S/C21H25Br2FN4/c1-14-8-10-27(11-9-14)21-18(16-4-6-17(24)7-5-16)13-26-20(28(21)25-3)12-19(23)15(2)22/h4-7,12-15,19H,3,8-11H2,1-2H3/b20-12+.
What are the key properties of N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine?
N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine has a molecular weight of 512.27 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-(2,3-dibromobutylidene)-5-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-1-yl]methanimine is sourced from PubChem (CID 143059536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).