N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine

C49H44F4N10 — CID 67602295

IUPACN'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESNC(CCNc1ncc(-c2ccc(F)cc2)c(-c2ccncc2)n1)c1ccccc1.NC(CCNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)c1ccccc1
InChIInChI=1S/C25H22F3N5.C24H22FN5/c26-25(27,28)20-8-4-7-19(15-20)21-16-32-24(33-23(21)18-9-12-30-13-10-18)31-14-11-22(29)17-5-2-1-3-6-17;25-20-8-6-17(7-9-20)21-16-29-24(30-23(21)19-10-13-27-14-11-19)28-15-12-22(26)18-4-2-1-3-5-18/h1-10,12-13,15-16,22H,11,14,29H2,(H,31,32,33);1-11,13-14,16,22H,12,15,26H2,(H,28,29,30)
InChIKeyAGEJKCIZMRVSIS-UHFFFAOYSA-N
MW848.95 g/mol
LogP10.57
Rot. Bonds14

About N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine

N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 67602295) has the molecular formula C49H44F4N10 and a molecular weight of 848.95 g/mol. Its IUPAC name is N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine
PubChem CID67602295
Molecular FormulaC49H44F4N10
Molecular Weight848.95 g/mol
Exact Mass848.37
IUPAC NameN'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESNC(CCNc1ncc(-c2ccc(F)cc2)c(-c2ccncc2)n1)c1ccccc1.NC(CCNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)c1ccccc1
InChIInChI=1S/C25H22F3N5.C24H22FN5/c26-25(27,28)20-8-4-7-19(15-20)21-16-32-24(33-23(21)18-9-12-30-13-10-18)31-14-11-22(29)17-5-2-1-3-6-17;25-20-8-6-17(7-9-20)21-16-29-24(30-23(21)19-10-13-27-14-11-19)28-15-12-22(26)18-4-2-1-3-5-18/h1-10,12-13,15-16,22H,11,14,29H2,(H,31,32,33);1-11,13-14,16,22H,12,15,26H2,(H,28,29,30)
InChIKeyAGEJKCIZMRVSIS-UHFFFAOYSA-N
XLogP10.57
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 510.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine (CID 67602295) is N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine is NC(CCNc1ncc(-c2ccc(F)cc2)c(-c2ccncc2)n1)c1ccccc1.NC(CCNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)c1ccccc1.
What is the InChIKey of N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is AGEJKCIZMRVSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5.C24H22FN5/c26-25(27,28)20-8-4-7-19(15-20)21-16-32-24(33-23(21)18-9-12-30-13-10-18)31-14-11-22(29)17-5-2-1-3-6-17;25-20-8-6-17(7-9-20)21-16-29-24(30-23(21)19-10-13-27-14-11-19)28-15-12-22(26)18-4-2-1-3-5-18/h1-10,12-13,15-16,22H,11,14,29H2,(H,31,32,33);1-11,13-14,16,22H,12,15,26H2,(H,28,29,30).
What are the key properties of N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine?
N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 848.95 g/mol, XLogP of 10.57, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 67602295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).