4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C15H18ClFN4 — CID 80809659

IUPAC4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)C(C)c2cccc(Cl)c2)n1
InChIInChI=1S/C15H18ClFN4/c1-4-18-15-19-9-13(17)14(20-15)21(3)10(2)11-6-5-7-12(16)8-11/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyGRAGQKYQBAHHRZ-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.90
Rot. Bonds5

About 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine

4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80809659) has the molecular formula C15H18ClFN4 and a molecular weight of 308.79 g/mol. Its IUPAC name is 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID80809659
Molecular FormulaC15H18ClFN4
Molecular Weight308.79 g/mol
Exact Mass308.12
IUPAC Name4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)C(C)c2cccc(Cl)c2)n1
InChIInChI=1S/C15H18ClFN4/c1-4-18-15-19-9-13(17)14(20-15)21(3)10(2)11-6-5-7-12(16)8-11/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyGRAGQKYQBAHHRZ-UHFFFAOYSA-N
XLogP3.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-N-[1-(3-chlorophenyl)ethyl]-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80823025
4-N-[1-(3-chlorophenyl)ethyl]-6-N-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80809297
4-N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80783654
4-N-[1-(2-chlorophenyl)ethyl]-2-N-ethyl-4-N,5-dimethylpyrimidine-2,4-diamine
CID 80809188
[4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol
CID 63075837
2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]propan-1-ol
CID 104557000
2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]-propan-2-ylamino]ethanol
CID 80810772
3-bromo-N-[1-(3-chlorophenyl)ethyl]-N,5-dimethylpyridin-2-amine
CID 105367908
2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]-methylamino]-N-propan-2-ylacetamide
CID 80821237
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-6-N-propylpyrazine-2,6-diamine
CID 80809197
5-fluoro-4-N-methyl-4-N-(3-methylbutan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80792326
4-N-(2,4-dimethylphenyl)-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 80817893

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 80809659) is 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CCNc1ncc(F)c(N(C)C(C)c2cccc(Cl)c2)n1.
What is the InChIKey of 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is GRAGQKYQBAHHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4/c1-4-18-15-19-9-13(17)14(20-15)21(3)10(2)11-6-5-7-12(16)8-11/h5-10H,4H2,1-3H3,(H,18,19,20).
What are the key properties of 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 308.79 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80809659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).