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

C15H16ClF3N4 — CID 112882941

IUPAC4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C15H16ClF3N4/c1-2-3-7-20-13-6-8-21-14(23-13)22-12-9-10(15(17,18)19)4-5-11(12)16/h4-6,8-9H,2-3,7H2,1H3,(H2,20,21,22,23)
InChIKeyUFPOOPNRRBFZHJ-UHFFFAOYSA-N
MW344.77 g/mol
LogP5.10
Rot. Bonds6

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

4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112882941) has the molecular formula C15H16ClF3N4 and a molecular weight of 344.77 g/mol. Its IUPAC name is 4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID112882941
Molecular FormulaC15H16ClF3N4
Molecular Weight344.77 g/mol
Exact Mass344.10
IUPAC Name4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C15H16ClF3N4/c1-2-3-7-20-13-6-8-21-14(23-13)22-12-9-10(15(17,18)19)4-5-11(12)16/h4-6,8-9H,2-3,7H2,1H3,(H2,20,21,22,23)
InChIKeyUFPOOPNRRBFZHJ-UHFFFAOYSA-N
XLogP5.10
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.77
LogP ≤ 55.10
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

2-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-pentylpyrimidine-2,4-diamine
CID 112900400
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80738081
4-N-butyl-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112882930
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydrazinylpyrimidin-4-amine
CID 80926807
2-N-(5-chloro-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900369
2-N-(2-chlorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881842
2-N-(2,5-dichlorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine
CID 91447813
4-N-butyl-2-N-(2-tert-butylphenyl)pyrimidine-2,4-diamine
CID 112882902
2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112883125
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide
CID 109361692
3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112906041

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 112882941) is 4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CCCCNc1ccnc(Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is UFPOOPNRRBFZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4/c1-2-3-7-20-13-6-8-21-14(23-13)22-12-9-10(15(17,18)19)4-5-11(12)16/h4-6,8-9H,2-3,7H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 344.77 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112882941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).