2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine

C16H18ClF3N4 — CID 112900400

IUPAC2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCNc1ccnc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H18ClF3N4/c1-2-3-4-8-21-14-7-9-22-15(24-14)23-13-10-11(16(18,19)20)5-6-12(13)17/h5-7,9-10H,2-4,8H2,1H3,(H2,21,22,23,24)
InChIKeyGKBDXZKNGGMAFZ-UHFFFAOYSA-N
MW358.80 g/mol
LogP5.49
Rot. Bonds7

About 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine

2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine (PubChem CID 112900400) has the molecular formula C16H18ClF3N4 and a molecular weight of 358.80 g/mol. Its IUPAC name is 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine
PubChem CID112900400
Molecular FormulaC16H18ClF3N4
Molecular Weight358.80 g/mol
Exact Mass358.12
IUPAC Name2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCNc1ccnc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H18ClF3N4/c1-2-3-4-8-21-14-7-9-22-15(24-14)23-13-10-11(16(18,19)20)5-6-12(13)17/h5-7,9-10H,2-4,8H2,1H3,(H2,21,22,23,24)
InChIKeyGKBDXZKNGGMAFZ-UHFFFAOYSA-N
XLogP5.49
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.80
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882941
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80738081
2-N-(5-chloro-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900369
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydrazinylpyrimidin-4-amine
CID 80926807
4-N-butyl-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882930
2-N-(2,5-dichlorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine
CID 91447813
N-octyl-4-(trifluoromethyl)pyridin-2-amine
CID 115568897
2-N-(2-chlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881842
2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900415
2-N-(4-fluorophenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900364
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112906041

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine (CID 112900400) is 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine is CCCCCNc1ccnc(Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine?
The InChIKey is GKBDXZKNGGMAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4/c1-2-3-4-8-21-14-7-9-22-15(24-14)23-13-10-11(16(18,19)20)5-6-12(13)17/h5-7,9-10H,2-4,8H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine?
2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine has a molecular weight of 358.80 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine is sourced from PubChem (CID 112900400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).