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

C20H22F3N5 — CID 11531213

IUPAC4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCN1CCN(CCCc2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC1
InChIInChI=1S/C20H22F3N5/c1-27-8-10-28(11-9-27)7-3-6-17-13-18(26-19(14-24)25-17)15-4-2-5-16(12-15)20(21,22)23/h2,4-5,12-13H,3,6-11H2,1H3
InChIKeyYOCXNQGSQYLPLF-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.21
Rot. Bonds5

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

4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 11531213) has the molecular formula C20H22F3N5 and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID11531213
Molecular FormulaC20H22F3N5
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCN1CCN(CCCc2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC1
InChIInChI=1S/C20H22F3N5/c1-27-8-10-28(11-9-27)7-3-6-17-13-18(26-19(14-24)25-17)15-4-2-5-16(12-15)20(21,22)23/h2,4-5,12-13H,3,6-11H2,1H3
InChIKeyYOCXNQGSQYLPLF-UHFFFAOYSA-N
XLogP3.21
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 11531213) is 4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is CN1CCN(CCCc2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC1.
What is the InChIKey of 4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is YOCXNQGSQYLPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5/c1-27-8-10-28(11-9-27)7-3-6-17-13-18(26-19(14-24)25-17)15-4-2-5-16(12-15)20(21,22)23/h2,4-5,12-13H,3,6-11H2,1H3.
What are the key properties of 4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperazin-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 11531213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).