4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C20H21F3N4 — CID 11516307

IUPAC4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2
InChIKeyXGXDWBUGQKHTSH-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.45
Rot. Bonds5

About 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 11516307) has the molecular formula C20H21F3N4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID11516307
Molecular FormulaC20H21F3N4
Molecular Weight374.41 g/mol
Exact Mass374.17
IUPAC Name4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2
InChIKeyXGXDWBUGQKHTSH-UHFFFAOYSA-N
XLogP4.45
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Morpholin-4-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815439
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
4-(4-Methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 25129523
4-[2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 25130235
4-[2-Amino-6-(piperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 25130576
4-Propyl-6-m-tolylpyrimidine-2-carbonitrile
CID 46881451
4-Phenyl-6-propylpyrimidine-2-carbonitrile
CID 46882093
2-benzyl-4-[4-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 16062911
4-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 16062912
N4,N4-Dimethyl-6-phenylpyrimidine-2,4-diamine
CID 677167

Frequently Asked Questions

What is the IUPAC name of 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 11516307) is 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is N#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is XGXDWBUGQKHTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2.
What are the key properties of 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 374.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 11516307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).