4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C14H19FN4S — CID 80802391

IUPAC4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC(C)c2cc(C)sc2C)n1
InChIInChI=1S/C14H19FN4S/c1-5-16-14-17-7-12(15)13(19-14)18-9(3)11-6-8(2)20-10(11)4/h6-7,9H,5H2,1-4H3,(H2,16,17,18,19)
InChIKeyLMHAOFHDTWNWBW-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.90
Rot. Bonds5

About 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 80802391) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID80802391
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC Name4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC(C)c2cc(C)sc2C)n1
InChIInChI=1S/C14H19FN4S/c1-5-16-14-17-7-12(15)13(19-14)18-9(3)11-6-8(2)20-10(11)4/h6-7,9H,5H2,1-4H3,(H2,16,17,18,19)
InChIKeyLMHAOFHDTWNWBW-UHFFFAOYSA-N
XLogP3.90
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80783494
2-N-ethyl-5-fluoro-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 80801576
2-N-ethyl-5-fluoro-4-N-(1-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 80780843
2-N-ethyl-4-N-(3-ethylpentan-2-yl)-5-fluoropyrimidine-2,4-diamine
CID 80838421
5-fluoro-4-N-[1-(2-methylphenyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80784565
2-N-ethyl-5-fluoro-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
CID 80817939
5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine
CID 79072973
4-N-(4-bromo-3,5-dimethylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 107580670
5-fluoro-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80801316
5-chloro-4-N-[1-(2-chlorophenyl)ethyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80802191
2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80807510
5-fluoro-4-N-(2-methylpentan-3-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80804122

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 80802391) is 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NC(C)c2cc(C)sc2C)n1.
What is the InChIKey of 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is LMHAOFHDTWNWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c1-5-16-14-17-7-12(15)13(19-14)18-9(3)11-6-8(2)20-10(11)4/h6-7,9H,5H2,1-4H3,(H2,16,17,18,19).
What are the key properties of 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 294.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80802391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).