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

C13H12F4N4 — CID 107647117

IUPAC5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine
SMILESCCCc1c(N)ncnc1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H12F4N4/c1-2-3-6-12(18)19-5-20-13(6)21-11-9(16)7(14)4-8(15)10(11)17/h4-5H,2-3H2,1H3,(H3,18,19,20,21)
InChIKeyXRJVHMXCFRFCLD-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.31
Rot. Bonds4

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

5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine (PubChem CID 107647117) has the molecular formula C13H12F4N4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine
PubChem CID107647117
Molecular FormulaC13H12F4N4
Molecular Weight300.26 g/mol
Exact Mass300.10
IUPAC Name5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine
SMILESCCCc1c(N)ncnc1Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H12F4N4/c1-2-3-6-12(18)19-5-20-13(6)21-11-9(16)7(14)4-8(15)10(11)17/h4-5H,2-3H2,1H3,(H3,18,19,20,21)
InChIKeyXRJVHMXCFRFCLD-UHFFFAOYSA-N
XLogP3.31
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.31
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

5-methoxy-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine
CID 107647101
4-N-(5-fluoro-2-methylphenyl)-5-propylpyrimidine-4,6-diamine
CID 80762346
4-N-(4-fluoro-3-methoxyphenyl)-5-propylpyrimidine-4,6-diamine
CID 114841127
6-N-ethyl-5-methyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine
CID 107647096
4-N-(2-chloro-4,6-difluorophenyl)-5-ethylpyrimidine-4,6-diamine
CID 83082644
4-N-(2,6-difluoro-3-methylphenyl)-6-N-methyl-5-propylpyrimidine-4,6-diamine
CID 82803367
5-propyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80738120
4-N-(2-bromo-4-methylphenyl)-5-propylpyrimidine-4,6-diamine
CID 80768499
4-N-(2-bromophenyl)-5-propylpyrimidine-4,6-diamine
CID 80761295
4-N-[2-(dimethylamino)propyl]-5-propylpyrimidine-4,6-diamine
CID 80820218
4-N-(4-bromo-2-chlorophenyl)-5-propylpyrimidine-4,6-diamine
CID 80772955
4-[(6-amino-5-propylpyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 107795065

Frequently Asked Questions

What is the IUPAC name of 5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine (CID 107647117) is 5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine is CCCc1c(N)ncnc1Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is XRJVHMXCFRFCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N4/c1-2-3-6-12(18)19-5-20-13(6)21-11-9(16)7(14)4-8(15)10(11)17/h4-5H,2-3H2,1H3,(H3,18,19,20,21).
What are the key properties of 5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine?
5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 300.26 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 107647117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).