4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile

C20H21F3N4 — CID 87765886

IUPAC4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile
SMILESCc1c(F)c(F)cc(-c2cc(CCCN3CCCCC3)nc(C#N)n2)c1F
InChIInChI=1S/C20H21F3N4/c1-13-19(22)15(11-16(21)20(13)23)17-10-14(25-18(12-24)26-17)6-5-9-27-7-3-2-4-8-27/h10-11H,2-9H2,1H3
InChIKeyKSINXBPVDUYYQU-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.16
Rot. Bonds5

About 4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile

4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile (PubChem CID 87765886) has the molecular formula C20H21F3N4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile
PubChem CID87765886
Molecular FormulaC20H21F3N4
Molecular Weight374.41 g/mol
Exact Mass374.17
IUPAC Name4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile
SMILESCc1c(F)c(F)cc(-c2cc(CCCN3CCCCC3)nc(C#N)n2)c1F
InChIInChI=1S/C20H21F3N4/c1-13-19(22)15(11-16(21)20(13)23)17-10-14(25-18(12-24)26-17)6-5-9-27-7-3-2-4-8-27/h10-11H,2-9H2,1H3
InChIKeyKSINXBPVDUYYQU-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile (CID 87765886) is 4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile is Cc1c(F)c(F)cc(-c2cc(CCCN3CCCCC3)nc(C#N)n2)c1F.
What is the InChIKey of 4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile?
The InChIKey is KSINXBPVDUYYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4/c1-13-19(22)15(11-16(21)20(13)23)17-10-14(25-18(12-24)26-17)6-5-9-27-7-3-2-4-8-27/h10-11H,2-9H2,1H3.
What are the key properties of 4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile?
4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile has a molecular weight of 374.41 g/mol, XLogP of 4.16, 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-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 87765886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).