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

C14H17FN4S — CID 80799051

IUPAC4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(Cc2ccsc2)C2CC2)n1
InChIInChI=1S/C14H17FN4S/c1-2-16-14-17-7-12(15)13(18-14)19(11-3-4-11)8-10-5-6-20-9-10/h5-7,9,11H,2-4,8H2,1H3,(H,16,17,18)
InChIKeyBRYOYNONRLYOLE-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.28
Rot. Bonds6

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

4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80799051) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80799051
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(Cc2ccsc2)C2CC2)n1
InChIInChI=1S/C14H17FN4S/c1-2-16-14-17-7-12(15)13(18-14)19(11-3-4-11)8-10-5-6-20-9-10/h5-7,9,11H,2-4,8H2,1H3,(H,16,17,18)
InChIKeyBRYOYNONRLYOLE-UHFFFAOYSA-N
XLogP3.28
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (CID 80799051) is 4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is CCNc1ncc(F)c(N(Cc2ccsc2)C2CC2)n1.
What is the InChIKey of 4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is BRYOYNONRLYOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-2-16-14-17-7-12(15)13(18-14)19(11-3-4-11)8-10-5-6-20-9-10/h5-7,9,11H,2-4,8H2,1H3,(H,16,17,18).
What are the key properties of 4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 292.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-ethyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80799051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).