5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine

C17H16FN5S — CID 10427423

IUPAC5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine
SMILESC=CCNc1nc(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)s1
InChIInChI=1S/C17H16FN5S/c1-3-9-20-17-21-11(2)15(24-17)14-8-10-19-16(23-14)22-13-6-4-12(18)5-7-13/h3-8,10H,1,9H2,2H3,(H,20,21)(H,19,22,23)
InChIKeyREFPKDGBZGRYKO-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.39
Rot. Bonds6

About 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine

5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine (PubChem CID 10427423) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine
PubChem CID10427423
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC Name5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine
SMILESC=CCNc1nc(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)s1
InChIInChI=1S/C17H16FN5S/c1-3-9-20-17-21-11(2)15(24-17)14-8-10-19-16(23-14)22-13-6-4-12(18)5-7-13/h3-8,10H,1,9H2,2H3,(H,20,21)(H,19,22,23)
InChIKeyREFPKDGBZGRYKO-UHFFFAOYSA-N
XLogP4.39
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine (CID 10427423) is 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine is C=CCNc1nc(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)s1.
What is the InChIKey of 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine?
The InChIKey is REFPKDGBZGRYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5S/c1-3-9-20-17-21-11(2)15(24-17)14-8-10-19-16(23-14)22-13-6-4-12(18)5-7-13/h3-8,10H,1,9H2,2H3,(H,20,21)(H,19,22,23).
What are the key properties of 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine?
5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine has a molecular weight of 341.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine is sourced from PubChem (CID 10427423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).