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

C12H9ClF4N4 — CID 107647139

IUPAC5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H9ClF4N4/c1-2-18-12-19-4-5(13)11(21-12)20-10-8(16)6(14)3-7(15)9(10)17/h3-4H,2H2,1H3,(H2,18,19,20,21)
InChIKeyZHQNWPBJAZGJAQ-UHFFFAOYSA-N
MW320.68 g/mol
LogP3.86
Rot. Bonds4

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

5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine (PubChem CID 107647139) has the molecular formula C12H9ClF4N4 and a molecular weight of 320.68 g/mol. Its IUPAC name is 5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
PubChem CID107647139
Molecular FormulaC12H9ClF4N4
Molecular Weight320.68 g/mol
Exact Mass320.05
IUPAC Name5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C12H9ClF4N4/c1-2-18-12-19-4-5(13)11(21-12)20-10-8(16)6(14)3-7(15)9(10)17/h3-4H,2H2,1H3,(H2,18,19,20,21)
InChIKeyZHQNWPBJAZGJAQ-UHFFFAOYSA-N
XLogP3.86
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 53.86
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-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80824592
5-chloro-4-N-(2,5-difluoro-4-methylphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 103587868
5-chloro-4-N-(2,3-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80797692
5-chloro-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80769890
5-chloro-2-N-ethyl-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 80760360
5-chloro-2-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4-diamine
CID 80831318
5-chloro-4-N-(2,4-dichlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760116
2-N-ethyl-5-fluoro-4-N-(2,4,5-trichlorophenyl)pyrimidine-2,4-diamine
CID 80760195
5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80805633
5-fluoro-2-N-methyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
CID 107647119
5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 80767890
2-N-ethyl-5-methyl-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80825104

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine (CID 107647139) is 5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine is CCNc1ncc(Cl)c(Nc2c(F)c(F)cc(F)c2F)n1.
What is the InChIKey of 5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is ZHQNWPBJAZGJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N4/c1-2-18-12-19-4-5(13)11(21-12)20-10-8(16)6(14)3-7(15)9(10)17/h3-4H,2H2,1H3,(H2,18,19,20,21).
What are the key properties of 5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 320.68 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 107647139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).