2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine

C13H17FN4S — CID 80807510

IUPAC2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC(CC)c2cccs2)n1
InChIInChI=1S/C13H17FN4S/c1-3-10(11-6-5-7-19-11)17-12-9(14)8-16-13(18-12)15-4-2/h5-8,10H,3-4H2,1-2H3,(H2,15,16,17,18)
InChIKeyBQQLXQXCVQBONI-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.67
Rot. Bonds6

About 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine

2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 80807510) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
PubChem CID80807510
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC(CC)c2cccs2)n1
InChIInChI=1S/C13H17FN4S/c1-3-10(11-6-5-7-19-11)17-12-9(14)8-16-13(18-12)15-4-2/h5-8,10H,3-4H2,1-2H3,(H2,15,16,17,18)
InChIKeyBQQLXQXCVQBONI-UHFFFAOYSA-N
XLogP3.67
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-2-N-propyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
CID 80783214
3,5-difluoro-N-(1-thiophen-2-ylpropyl)pyridin-2-amine
CID 112675753
5-chloro-2-N-methyl-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80807609
2-N-ethyl-4-N-(3-ethylpentan-2-yl)-5-fluoropyrimidine-2,4-diamine
CID 80838421
5-chloro-2-N-ethyl-4-N-(1-thiophen-2-ylethyl)pyrimidine-2,4-diamine
CID 80781944
6-N-ethyl-5-propyl-4-N-(1-thiophen-2-ylpropyl)pyrimidine-4,6-diamine
CID 80783925
2-N-ethyl-5-fluoro-4-N-(1-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 80780843
5-fluoro-2-N-methyl-4-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80807251
5-bromo-2-N-ethyl-4-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80807669
2-N-ethyl-5-fluoro-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 80801576
5-bromo-4-methoxy-N-(1-thiophen-2-ylpropyl)pyrimidin-2-amine
CID 102809527
2-N-ethyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
CID 80807159

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine (CID 80807510) is 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine is CCNc1ncc(F)c(NC(CC)c2cccs2)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is BQQLXQXCVQBONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-3-10(11-6-5-7-19-11)17-12-9(14)8-16-13(18-12)15-4-2/h5-8,10H,3-4H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 280.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80807510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).