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

C13H17FN4S — CID 80782015

IUPAC5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(N(C)Cc2ccsc2)n1
InChIInChI=1S/C13H17FN4S/c1-3-5-15-13-16-7-11(14)12(17-13)18(2)8-10-4-6-19-9-10/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,16,17)
InChIKeyXZYCXIFLBPEAPY-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.14
Rot. Bonds6

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

5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80782015) has the molecular formula C13H17FN4S and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80782015
Molecular FormulaC13H17FN4S
Molecular Weight280.37 g/mol
Exact Mass280.12
IUPAC Name5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(N(C)Cc2ccsc2)n1
InChIInChI=1S/C13H17FN4S/c1-3-5-15-13-16-7-11(14)12(17-13)18(2)8-10-4-6-19-9-10/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,16,17)
InChIKeyXZYCXIFLBPEAPY-UHFFFAOYSA-N
XLogP3.14
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (CID 80782015) is 5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is CCCNc1ncc(F)c(N(C)Cc2ccsc2)n1.
What is the InChIKey of 5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is XZYCXIFLBPEAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4S/c1-3-5-15-13-16-7-11(14)12(17-13)18(2)8-10-4-6-19-9-10/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,16,17).
What are the key properties of 5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 280.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-methyl-2-N-propyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80782015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).