4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine

C47H35F3N8O — CID 159299788

IUPAC4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4cccc(C5=NCN=N5)c4)c3)n2)cn1.Cc1cccc(-c2cccc(-c3nc(C)cc(-c4ccoc4)n3)c2)c1
InChIInChI=1S/C25H17F3N6.C22H18N2O/c1-15-8-9-20(13-29-15)21-12-22(25(26,27)28)33-24(32-21)19-7-3-5-17(11-19)16-4-2-6-18(10-16)23-30-14-31-34-23;1-15-5-3-6-17(11-15)18-7-4-8-19(13-18)22-23-16(2)12-21(24-22)20-9-10-25-14-20/h2-13H,14H2,1H3;3-14H,1-2H3
InChIKeyLBELDEALYHPQLJ-UHFFFAOYSA-N
MW784.85 g/mol
LogP12.06
Rot. Bonds7

About 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine

4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 159299788) has the molecular formula C47H35F3N8O and a molecular weight of 784.85 g/mol. Its IUPAC name is 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine
PubChem CID159299788
Molecular FormulaC47H35F3N8O
Molecular Weight784.85 g/mol
Exact Mass784.29
IUPAC Name4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4cccc(C5=NCN=N5)c4)c3)n2)cn1.Cc1cccc(-c2cccc(-c3nc(C)cc(-c4ccoc4)n3)c2)c1
InChIInChI=1S/C25H17F3N6.C22H18N2O/c1-15-8-9-20(13-29-15)21-12-22(25(26,27)28)33-24(32-21)19-7-3-5-17(11-19)16-4-2-6-18(10-16)23-30-14-31-34-23;1-15-5-3-6-17(11-15)18-7-4-8-19(13-18)22-23-16(2)12-21(24-22)20-9-10-25-14-20/h2-13H,14H2,1H3;3-14H,1-2H3
InChIKeyLBELDEALYHPQLJ-UHFFFAOYSA-N
XLogP12.06
TPSA114.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine with MolForge

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Related Compounds

US9969726, Example 118
CID 118577224
N-cyclopentyl-4-(2-methylfuran-3-yl)-5-pyridin-2-ylpyrimidin-2-amine
CID 92425409
4-(Furan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516125
4-(Furan-3-yl)-5-pyridin-4-ylpyrimidin-2-amine
CID 118709194
N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70977124
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
CID 70978717
N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70978742
6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 70980131
N-[1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 77961751
N-[1-[2-(2-aminopyrimidin-5-yl)-4-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123992993
N-[(1S)-1-[5-(5-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127024373
N-[(1S)-1-[5-(6-fluoro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 127024374

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine (CID 159299788) is 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine is Cc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4cccc(C5=NCN=N5)c4)c3)n2)cn1.Cc1cccc(-c2cccc(-c3nc(C)cc(-c4ccoc4)n3)c2)c1.
What is the InChIKey of 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is LBELDEALYHPQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6.C22H18N2O/c1-15-8-9-20(13-29-15)21-12-22(25(26,27)28)33-24(32-21)19-7-3-5-17(11-19)16-4-2-6-18(10-16)23-30-14-31-34-23;1-15-5-3-6-17(11-15)18-7-4-8-19(13-18)22-23-16(2)12-21(24-22)20-9-10-25-14-20/h2-13H,14H2,1H3;3-14H,1-2H3.
What are the key properties of 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine?
4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 784.85 g/mol, XLogP of 12.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;4-(6-methyl-3-pyridinyl)-2-[3-[3-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159299788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).