4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C20H23F3N4 — CID 11703527

IUPAC4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3
InChIKeyZOCPXKXAOXQZSF-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.74
Rot. Bonds8

About 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 11703527) has the molecular formula C20H23F3N4 and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID11703527
Molecular FormulaC20H23F3N4
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3
InChIKeyZOCPXKXAOXQZSF-UHFFFAOYSA-N
XLogP4.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 11703527) is 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is CCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.
What is the InChIKey of 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is ZOCPXKXAOXQZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3.
What are the key properties of 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 376.43 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(pentan-3-ylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 11703527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).