2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine

C11H13FN4S — CID 80828601

IUPAC2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2ccsc2)n1
InChIInChI=1S/C11H13FN4S/c1-2-13-11-15-6-9(12)10(16-11)14-5-8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3,(H2,13,14,15,16)
InChIKeyCCAVZUUDRJMUKL-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.72
Rot. Bonds5

About 2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine

2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80828601) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80828601
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2ccsc2)n1
InChIInChI=1S/C11H13FN4S/c1-2-13-11-15-6-9(12)10(16-11)14-5-8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3,(H2,13,14,15,16)
InChIKeyCCAVZUUDRJMUKL-UHFFFAOYSA-N
XLogP2.72
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (CID 80828601) is 2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is CCNc1ncc(F)c(NCc2ccsc2)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is CCAVZUUDRJMUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-2-13-11-15-6-9(12)10(16-11)14-5-8-3-4-17-7-8/h3-4,6-7H,2,5H2,1H3,(H2,13,14,15,16).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.72, 5 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-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80828601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).