4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C19H21F3N4 — CID 112885489

IUPAC4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccc(Nc2nccc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C19H21F3N4/c20-19(21,22)15-6-8-16(9-7-15)25-18-24-13-11-17(26-18)23-12-10-14-4-2-1-3-5-14/h4,6-9,11,13H,1-3,5,10,12H2,(H2,23,24,25,26)
InChIKeyZJMFYZJFQUKDJW-UHFFFAOYSA-N
MW362.40 g/mol
LogP5.54
Rot. Bonds6

About 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112885489) has the molecular formula C19H21F3N4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID112885489
Molecular FormulaC19H21F3N4
Molecular Weight362.40 g/mol
Exact Mass362.17
IUPAC Name4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccc(Nc2nccc(NCCC3=CCCCC3)n2)cc1
InChIInChI=1S/C19H21F3N4/c20-19(21,22)15-6-8-16(9-7-15)25-18-24-13-11-17(26-18)23-12-10-14-4-2-1-3-5-14/h4,6-9,11,13H,1-3,5,10,12H2,(H2,23,24,25,26)
InChIKeyZJMFYZJFQUKDJW-UHFFFAOYSA-N
XLogP5.54
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885458
1-[4-[[4-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112885491
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112885487
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112885451
4-N-(3-phenylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899309
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885469
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894726
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112885641
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885543

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 112885489) is 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1ccc(Nc2nccc(NCCC3=CCCCC3)n2)cc1.
What is the InChIKey of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZJMFYZJFQUKDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4/c20-19(21,22)15-6-8-16(9-7-15)25-18-24-13-11-17(26-18)23-12-10-14-4-2-1-3-5-14/h4,6-9,11,13H,1-3,5,10,12H2,(H2,23,24,25,26).
What are the key properties of 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 362.40 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112885489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).