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

C13H15FN4S — CID 80799510

IUPAC4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(N(Cc2ccsc2)C2CC2)n1
InChIInChI=1S/C13H15FN4S/c1-15-13-16-6-11(14)12(17-13)18(10-2-3-10)7-9-4-5-19-8-9/h4-6,8,10H,2-3,7H2,1H3,(H,15,16,17)
InChIKeyCGELHQQGVAOSSY-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.89
Rot. Bonds5

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

4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80799510) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80799510
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC Name4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(N(Cc2ccsc2)C2CC2)n1
InChIInChI=1S/C13H15FN4S/c1-15-13-16-6-11(14)12(17-13)18(10-2-3-10)7-9-4-5-19-8-9/h4-6,8,10H,2-3,7H2,1H3,(H,15,16,17)
InChIKeyCGELHQQGVAOSSY-UHFFFAOYSA-N
XLogP2.89
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.89
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-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine (CID 80799510) is 4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is CNc1ncc(F)c(N(Cc2ccsc2)C2CC2)n1.
What is the InChIKey of 4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is CGELHQQGVAOSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-15-13-16-6-11(14)12(17-13)18(10-2-3-10)7-9-4-5-19-8-9/h4-6,8,10H,2-3,7H2,1H3,(H,15,16,17).
What are the key properties of 4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-5-fluoro-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 278.36 g/mol, XLogP of 2.89, 5 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-2-N-methyl-4-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80799510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).