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

C13H12ClF3N4 — CID 80831318

IUPAC5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(Nc2c(F)cc(F)cc2F)n1
InChIInChI=1S/C13H12ClF3N4/c1-2-3-18-13-19-6-8(14)12(21-13)20-11-9(16)4-7(15)5-10(11)17/h4-6H,2-3H2,1H3,(H2,18,19,20,21)
InChIKeyIYYAMOBGIBWIDB-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.11
Rot. Bonds5

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

5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 80831318) has the molecular formula C13H12ClF3N4 and a molecular weight of 316.71 g/mol. Its IUPAC name is 5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID80831318
Molecular FormulaC13H12ClF3N4
Molecular Weight316.71 g/mol
Exact Mass316.07
IUPAC Name5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(Nc2c(F)cc(F)cc2F)n1
InChIInChI=1S/C13H12ClF3N4/c1-2-3-18-13-19-6-8(14)12(21-13)20-11-9(16)4-7(15)5-10(11)17/h4-6H,2-3H2,1H3,(H2,18,19,20,21)
InChIKeyIYYAMOBGIBWIDB-UHFFFAOYSA-N
XLogP4.11
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-N-(3-chloro-5-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 107371057
5-chloro-4-N-(4-chloro-2-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80800384
5-chloro-4-N-(5-fluoro-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80762137
5-chloro-4-N-(2,4-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80759449
5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
CID 107647139
5-chloro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773272
5-chloro-4-N-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 80768239
5-chloro-4-N-(2,5-dichloro-4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 104728637
4-N-(3-bromo-5-methylphenyl)-5-chloro-2-N-propylpyrimidine-2,4-diamine
CID 107580882
5-chloro-4-N-(2-chloro-4-iodophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 107604713
5-chloro-4-N-(2,3-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80754901
4-N-(5-bromo-2-methylphenyl)-5-chloro-2-N-propylpyrimidine-2,4-diamine
CID 80788732

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine (CID 80831318) is 5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine is CCCNc1ncc(Cl)c(Nc2c(F)cc(F)cc2F)n1.
What is the InChIKey of 5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is IYYAMOBGIBWIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4/c1-2-3-18-13-19-6-8(14)12(21-13)20-11-9(16)4-7(15)5-10(11)17/h4-6H,2-3H2,1H3,(H2,18,19,20,21).
What are the key properties of 5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 316.71 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80831318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).