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

C19H20F3N5 — CID 69046249

IUPAC4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN2CCNCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H20F3N5/c20-19(21,22)15-4-1-3-14(11-15)17-12-16(25-18(13-23)26-17)5-2-8-27-9-6-24-7-10-27/h1,3-4,11-12,24H,2,5-10H2
InChIKeyJQGORPIUCJFSIN-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.87
Rot. Bonds5

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

4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 69046249) has the molecular formula C19H20F3N5 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID69046249
Molecular FormulaC19H20F3N5
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN2CCNCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H20F3N5/c20-19(21,22)15-4-1-3-14(11-15)17-12-16(25-18(13-23)26-17)5-2-8-27-9-6-24-7-10-27/h1,3-4,11-12,24H,2,5-10H2
InChIKeyJQGORPIUCJFSIN-UHFFFAOYSA-N
XLogP2.87
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87671735
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
4-(3-morpholin-4-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 52945849
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11524537
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]-1-methylurea
CID 11523403
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclopropane-1-carboxamide
CID 52949508
4-[3-[(3,5-difluoro-2-pyridinyl)amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69048465
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-(4-cyclopropylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 58878071
4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
CID 70973377

Frequently Asked Questions

What is the IUPAC name of 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 69046249) is 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is N#Cc1nc(CCCN2CCNCC2)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is JQGORPIUCJFSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5/c20-19(21,22)15-4-1-3-14(11-15)17-12-16(25-18(13-23)26-17)5-2-8-27-9-6-24-7-10-27/h1,3-4,11-12,24H,2,5-10H2.
What are the key properties of 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 375.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 69046249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).