4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine

C13H14ClFN4 — CID 80934899

IUPAC4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine
SMILESCCc1nc(N)cc(NCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H14ClFN4/c1-2-12-18-11(16)6-13(19-12)17-7-8-3-4-10(15)9(14)5-8/h3-6H,2,7H2,1H3,(H3,16,17,18,19)
InChIKeyMAAMTYYGWKFJJJ-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.03
Rot. Bonds4

About 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine

4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine (PubChem CID 80934899) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine
PubChem CID80934899
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine
SMILESCCc1nc(N)cc(NCc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H14ClFN4/c1-2-12-18-11(16)6-13(19-12)17-7-8-3-4-10(15)9(14)5-8/h3-6H,2,7H2,1H3,(H3,16,17,18,19)
InChIKeyMAAMTYYGWKFJJJ-UHFFFAOYSA-N
XLogP3.03
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(3,4-difluorophenyl)methyl]-2-propylpyrimidine-4,6-diamine
CID 80954744
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-2-propylpyrimidin-4-amine
CID 80939443
6-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80647965
2-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 80939664
4-N-[(3,4-difluorophenyl)methyl]-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80934939
4-N-(5-chloro-2-fluorophenyl)-2-ethylpyrimidine-4,6-diamine
CID 80934192
4-[(3-chloro-4-fluorophenyl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136975453
4-N-[(3,4-difluorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80805632
4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80765688
2-ethyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-4,6-diamine
CID 80935409
2-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,5-diamine
CID 62539567
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562561

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine (CID 80934899) is 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine is CCc1nc(N)cc(NCc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine?
The InChIKey is MAAMTYYGWKFJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4/c1-2-12-18-11(16)6-13(19-12)17-7-8-3-4-10(15)9(14)5-8/h3-6H,2,7H2,1H3,(H3,16,17,18,19).
What are the key properties of 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine?
4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine has a molecular weight of 280.73 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80934899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).