4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine

C13H14ClFN4 — CID 80794050

IUPAC4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClFN4/c1-16-13-18-8-11(15)12(19-13)17-7-6-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyQEIXAZRYGDDAKW-UHFFFAOYSA-N
MW280.73 g/mol
LogP2.97
Rot. Bonds5

About 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine

4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80794050) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
PubChem CID80794050
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClFN4/c1-16-13-18-8-11(15)12(19-13)17-7-6-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyQEIXAZRYGDDAKW-UHFFFAOYSA-N
XLogP2.97
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 80794844
2-chloro-N-[2-(4-chlorophenyl)ethyl]-5-fluoropyrimidin-4-amine
CID 79081252
5-fluoro-4-N-[2-(4-fluorophenyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80771057
4-[2-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797848
2-N-ethyl-5-fluoro-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 80771381
5-fluoro-2-N-methyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine
CID 80828658
N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine
CID 87926310
5-fluoro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
CID 113336792
1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 80841199
4-N-(2-cyclopropylethyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80847388
5-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 106138236
5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80766330

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine (CID 80794050) is 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(F)c(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is QEIXAZRYGDDAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4/c1-16-13-18-8-11(15)12(19-13)17-7-6-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 280.73 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80794050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).