2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine

C13H13F3N4 — CID 80954841

IUPAC2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCCCc1nc(N)cc(Nc2cc(F)cc(F)c2F)n1
InChIInChI=1S/C13H13F3N4/c1-2-3-11-19-10(17)6-12(20-11)18-9-5-7(14)4-8(15)13(9)16/h4-6H,2-3H2,1H3,(H3,17,18,19,20)
InChIKeyOHLWCNOOABGJSM-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.17
Rot. Bonds4

About 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine

2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine (PubChem CID 80954841) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine
PubChem CID80954841
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCCCc1nc(N)cc(Nc2cc(F)cc(F)c2F)n1
InChIInChI=1S/C13H13F3N4/c1-2-3-11-19-10(17)6-12(20-11)18-9-5-7(14)4-8(15)13(9)16/h4-6H,2-3H2,1H3,(H3,17,18,19,20)
InChIKeyOHLWCNOOABGJSM-UHFFFAOYSA-N
XLogP3.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,3-difluorophenyl)-2-propylpyrimidine-4,6-diamine
CID 80954438
2-propyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 80954909
4-N-(4-fluoro-2-methoxyphenyl)-2-propylpyrimidine-4,6-diamine
CID 80954383
6-hydrazinyl-2-propylpyrimidin-4-amine
CID 80947336
6-N-methyl-2-propyl-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 80940244
4-N-(4-bromo-2,3-dichlorophenyl)-2-propylpyrimidine-4,6-diamine
CID 107794868
2-[(6-amino-2-propylpyrimidin-4-yl)amino]benzonitrile
CID 80945825
2-propylpyrimidine-4,6-diamine
CID 67304918
4-N-(3,5-difluorophenyl)-2-ethylpyrimidine-4,6-diamine
CID 80933085
6-N-ethyl-2-N-(2,3,5-trifluorophenyl)pyrazine-2,6-diamine
CID 80825638
4-N-(4-methoxy-2-methylphenyl)-2-propylpyrimidine-4,6-diamine
CID 80954632
4-N-(4-bromo-2,6-dimethylphenyl)-2-propylpyrimidine-4,6-diamine
CID 80949589

Frequently Asked Questions

What is the IUPAC name of 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine (CID 80954841) is 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine is CCCc1nc(N)cc(Nc2cc(F)cc(F)c2F)n1.
What is the InChIKey of 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is OHLWCNOOABGJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c1-2-3-11-19-10(17)6-12(20-11)18-9-5-7(14)4-8(15)13(9)16/h4-6H,2-3H2,1H3,(H3,17,18,19,20).
What are the key properties of 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine?
2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 282.27 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-4-N-(2,3,5-trifluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80954841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).