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

C12H10ClF3N4 — CID 80824592

IUPAC5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C12H10ClF3N4/c1-2-17-12-18-5-6(13)11(20-12)19-10-4-8(15)7(14)3-9(10)16/h3-5H,2H2,1H3,(H2,17,18,19,20)
InChIKeyNKYZKSXWUYCSAZ-UHFFFAOYSA-N
MW302.69 g/mol
LogP3.72
Rot. Bonds4

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

5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 80824592) has the molecular formula C12H10ClF3N4 and a molecular weight of 302.69 g/mol. Its IUPAC name is 5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID80824592
Molecular FormulaC12H10ClF3N4
Molecular Weight302.69 g/mol
Exact Mass302.05
IUPAC Name5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(Nc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C12H10ClF3N4/c1-2-17-12-18-5-6(13)11(20-12)19-10-4-8(15)7(14)3-9(10)16/h3-5H,2H2,1H3,(H2,17,18,19,20)
InChIKeyNKYZKSXWUYCSAZ-UHFFFAOYSA-N
XLogP3.72
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 53.72
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-4-N-(2,5-difluoro-4-methylphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 103587868
5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
CID 107647139
5-chloro-4-N-(2,4-dichlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760116
5-chloro-4-N-(2,3-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80797692
4-N-(2,5-difluoro-4-methylphenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 103587790
2-N-ethyl-5-fluoro-4-N-(2,4,5-trichlorophenyl)pyrimidine-2,4-diamine
CID 80760195
5-bromo-4-N-(5-bromo-2,4-difluorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 102855605
5-chloro-4-N-(4-chloro-2-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80800384
5-chloro-2-N-ethyl-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 80760360
4-N-(2-bromo-5-chloro-4-methylphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 104725527
5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80805633
5-chloro-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80769890

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine (CID 80824592) is 5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine is CCNc1ncc(Cl)c(Nc2cc(F)c(F)cc2F)n1.
What is the InChIKey of 5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is NKYZKSXWUYCSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4/c1-2-17-12-18-5-6(13)11(20-12)19-10-4-8(15)7(14)3-9(10)16/h3-5H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 302.69 g/mol, XLogP of 3.72, 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-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80824592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).