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

C12H13FN4S — CID 80799656

IUPAC4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(F)c(N(Cc2ccsc2)C2CC2)n1
InChIInChI=1S/C12H13FN4S/c13-10-5-15-12(14)16-11(10)17(9-1-2-9)6-8-3-4-18-7-8/h3-5,7,9H,1-2,6H2,(H2,14,15,16)
InChIKeyGYJZANBQWRIXJO-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.43
Rot. Bonds4

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

4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80799656) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80799656
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(F)c(N(Cc2ccsc2)C2CC2)n1
InChIInChI=1S/C12H13FN4S/c13-10-5-15-12(14)16-11(10)17(9-1-2-9)6-8-3-4-18-7-8/h3-5,7,9H,1-2,6H2,(H2,14,15,16)
InChIKeyGYJZANBQWRIXJO-UHFFFAOYSA-N
XLogP2.43
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (CID 80799656) is 4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is Nc1ncc(F)c(N(Cc2ccsc2)C2CC2)n1.
What is the InChIKey of 4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is GYJZANBQWRIXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c13-10-5-15-12(14)16-11(10)17(9-1-2-9)6-8-3-4-18-7-8/h3-5,7,9H,1-2,6H2,(H2,14,15,16).
What are the key properties of 4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 264.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-5-fluoro-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80799656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).