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

C12H15FN4S — CID 80781917

IUPAC2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)Cc2ccsc2)n1
InChIInChI=1S/C12H15FN4S/c1-3-14-12-15-6-10(13)11(16-12)17(2)7-9-4-5-18-8-9/h4-6,8H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyNPQGJPSNLYAZQX-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.75
Rot. Bonds5

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

2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80781917) has the molecular formula C12H15FN4S and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80781917
Molecular FormulaC12H15FN4S
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC Name2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)Cc2ccsc2)n1
InChIInChI=1S/C12H15FN4S/c1-3-14-12-15-6-10(13)11(16-12)17(2)7-9-4-5-18-8-9/h4-6,8H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyNPQGJPSNLYAZQX-UHFFFAOYSA-N
XLogP2.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (CID 80781917) is 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is CCNc1ncc(F)c(N(C)Cc2ccsc2)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is NPQGJPSNLYAZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c1-3-14-12-15-6-10(13)11(16-12)17(2)7-9-4-5-18-8-9/h4-6,8H,3,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 266.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80781917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).