5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine

C13H13ClF2N4 — CID 80805633

IUPAC5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H13ClF2N4/c1-2-17-13-19-7-9(14)12(20-13)18-6-8-3-4-10(15)11(16)5-8/h3-5,7H,2,6H2,1H3,(H2,17,18,19,20)
InChIKeyAUDOPXFHEXKIKO-UHFFFAOYSA-N
MW298.72 g/mol
LogP3.45
Rot. Bonds5

About 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine

5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 80805633) has the molecular formula C13H13ClF2N4 and a molecular weight of 298.72 g/mol. Its IUPAC name is 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
PubChem CID80805633
Molecular FormulaC13H13ClF2N4
Molecular Weight298.72 g/mol
Exact Mass298.08
IUPAC Name5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H13ClF2N4/c1-2-17-13-19-7-9(14)12(20-13)18-6-8-3-4-10(15)11(16)5-8/h3-5,7H,2,6H2,1H3,(H2,17,18,19,20)
InChIKeyAUDOPXFHEXKIKO-UHFFFAOYSA-N
XLogP3.45
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-N-ethyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
CID 80792892
6-chloro-2-N-[(3,4-difluorophenyl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80804455
2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-ethylpyrimidine-2,4,5-triamine
CID 173130432
5-chloro-2-N-ethyl-4-N-(2,4,5-trifluorophenyl)pyrimidine-2,4-diamine
CID 80824592
3,5,6-trichloro-N-[(3,4-difluorophenyl)methyl]pyridin-2-amine
CID 102750719
5-chloro-2-N-ethyl-4-N-[2-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80788298
5-chloro-4-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 80832311
5-chloro-4-N-(2,4-dichlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760116
5-chloro-2-N-ethyl-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
CID 107647139
4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80846346
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine (CID 80805633) is 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine is CCNc1ncc(Cl)c(NCc2ccc(F)c(F)c2)n1.
What is the InChIKey of 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is AUDOPXFHEXKIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N4/c1-2-17-13-19-7-9(14)12(20-13)18-6-8-3-4-10(15)11(16)5-8/h3-5,7H,2,6H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine?
5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 298.72 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80805633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).