4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C22H26F3N5 — CID 11524537

IUPAC4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCN1CCC(N(C)CCCc2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC1
InChIInChI=1S/C22H26F3N5/c1-29-11-8-19(9-12-29)30(2)10-4-7-18-14-20(28-21(15-26)27-18)16-5-3-6-17(13-16)22(23,24)25/h3,5-6,13-14,19H,4,7-12H2,1-2H3
InChIKeyFXRQTHYJTXRCHN-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.99
Rot. Bonds6

About 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 11524537) has the molecular formula C22H26F3N5 and a molecular weight of 417.48 g/mol. Its IUPAC name is 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID11524537
Molecular FormulaC22H26F3N5
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCN1CCC(N(C)CCCc2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC1
InChIInChI=1S/C22H26F3N5/c1-29-11-8-19(9-12-29)30(2)10-4-7-18-14-20(28-21(15-26)27-18)16-5-3-6-17(13-16)22(23,24)25/h3,5-6,13-14,19H,4,7-12H2,1-2H3
InChIKeyFXRQTHYJTXRCHN-UHFFFAOYSA-N
XLogP3.99
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-pyrrolidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046496
4-[3-(azepan-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69047776
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea
CID 11523403
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046249
4-(3-morpholin-4-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 52945849
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87671735
4-[1,3-bis(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69483085
(2R)-2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]propanamide
CID 11603261
4-[2-(dimethylamino)ethylsulfanyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 58878054
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide
CID 52949508
4-(4-cyclopropylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 58878071
4-[3-[(3,5-difluoro-2-pyridinyl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69048465

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 11524537) is 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is CN1CCC(N(C)CCCc2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC1.
What is the InChIKey of 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is FXRQTHYJTXRCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5/c1-29-11-8-19(9-12-29)30(2)10-4-7-18-14-20(28-21(15-26)27-18)16-5-3-6-17(13-16)22(23,24)25/h3,5-6,13-14,19H,4,7-12H2,1-2H3.
What are the key properties of 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 417.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 11524537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).