1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine

C35H30F2N6 — CID 144535731

IUPAC1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine
SMILESC=C/C(=N\C(=C)C)c1nc(CCCc2cc(-c3ccccc3F)nc(-c3cccc(C)n3)n2)cc(-c2ccccc2F)n1
InChIInChI=1S/C35H30F2N6/c1-5-30(38-22(2)3)34-40-24(20-32(42-34)26-15-6-8-17-28(26)36)13-11-14-25-21-33(27-16-7-9-18-29(27)37)43-35(41-25)31-19-10-12-23(4)39-31/h5-10,12,15-21H,1-2,11,13-14H2,3-4H3/b38-30+
InChIKeyICEFVQOTFSLPBH-BIXQXLNPSA-N
MW572.66 g/mol
LogP7.93
Rot. Bonds10

About 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine

1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine (PubChem CID 144535731) has the molecular formula C35H30F2N6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine
PubChem CID144535731
Molecular FormulaC35H30F2N6
Molecular Weight572.66 g/mol
Exact Mass572.25
IUPAC Name1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine
SMILESC=C/C(=N\C(=C)C)c1nc(CCCc2cc(-c3ccccc3F)nc(-c3cccc(C)n3)n2)cc(-c2ccccc2F)n1
InChIInChI=1S/C35H30F2N6/c1-5-30(38-22(2)3)34-40-24(20-32(42-34)26-15-6-8-17-28(26)36)13-11-14-25-21-33(27-16-7-9-18-29(27)37)43-35(41-25)31-19-10-12-23(4)39-31/h5-10,12,15-21H,1-2,11,13-14H2,3-4H3/b38-30+
InChIKeyICEFVQOTFSLPBH-BIXQXLNPSA-N
XLogP7.93
TPSA76.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine with MolForge

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Related Compounds

N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-4-yl)pyrimidin-4-amine
CID 4193543
2-(3,5-Difluorophenyl)-7-methyl-1,8-naphthyridine
CID 44434736
7-(4-Phenylpiperazin-1-yl)-2,4-bis(trifluoromethyl)-1,8-naphthyridine
CID 2764724
2-(4-Methylpiperazin-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 4412075
4-(3-(4-Methylpiperazin-1-yl)propyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 11531213
4-(2,6-Difluoro-3-pyridinyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 44568832
5-(4-Fluorophenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-ylamine
CID 1234278
4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-6-methyl-2-phenyl-pyrimidine
CID 1448120
N-Methyl-N-(phenylmethyl)-2,6-di-2-pyridinyl-4-pyrimidinamine
CID 3515364
4-(4-Methylpiperazin-1-yl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 4388740
Dimethyl-(7-methyl-2-phenyl-[1,8]naphthyridin-4-yl)-amine
CID 10801510

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The IUPAC name of 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine (CID 144535731) is 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine.
What is the SMILES notation for 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The canonical SMILES for 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine is C=C/C(=N\C(=C)C)c1nc(CCCc2cc(-c3ccccc3F)nc(-c3cccc(C)n3)n2)cc(-c2ccccc2F)n1.
What is the InChIKey of 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The InChIKey is ICEFVQOTFSLPBH-BIXQXLNPSA-N. The full InChI is InChI=1S/C35H30F2N6/c1-5-30(38-22(2)3)34-40-24(20-32(42-34)26-15-6-8-17-28(26)36)13-11-14-25-21-33(27-16-7-9-18-29(27)37)43-35(41-25)31-19-10-12-23(4)39-31/h5-10,12,15-21H,1-2,11,13-14H2,3-4H3/b38-30+.
What are the key properties of 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine?
1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine has a molecular weight of 572.66 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)-6-[3-[6-(2-fluorophenyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]propyl]pyrimidin-2-yl]-N-prop-1-en-2-ylprop-2-en-1-imine is sourced from PubChem (CID 144535731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).