4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C19H21F3N4 — CID 46866398

IUPAC4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCC(C)(C)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C19H21F3N4/c1-18(2,3)24-9-5-8-15-11-16(26-17(12-23)25-15)13-6-4-7-14(10-13)19(20,21)22/h4,6-7,10-11,24H,5,8-9H2,1-3H3
InChIKeyADOJZMMSYUTJST-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.35
Rot. Bonds5

About 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 46866398) has the molecular formula C19H21F3N4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID46866398
Molecular FormulaC19H21F3N4
Molecular Weight362.40 g/mol
Exact Mass362.17
IUPAC Name4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCC(C)(C)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C19H21F3N4/c1-18(2,3)24-9-5-8-15-11-16(26-17(12-23)25-15)13-6-4-7-14(10-13)19(20,21)22/h4,6-7,10-11,24H,5,8-9H2,1-3H3
InChIKeyADOJZMMSYUTJST-UHFFFAOYSA-N
XLogP4.35
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.35
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-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 46866398) is 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is CC(C)(C)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1.
What is the InChIKey of 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is ADOJZMMSYUTJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4/c1-18(2,3)24-9-5-8-15-11-16(26-17(12-23)25-15)13-6-4-7-14(10-13)19(20,21)22/h4,6-7,10-11,24H,5,8-9H2,1-3H3.
What are the key properties of 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 362.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 46866398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).