3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide

C17H15BrFN5OS — CID 10478148

IUPAC3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide
SMILESCc1nc(NC(=O)CCBr)sc1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H15BrFN5OS/c1-10-15(26-17(21-10)24-14(25)6-8-18)13-7-9-20-16(23-13)22-12-4-2-11(19)3-5-12/h2-5,7,9H,6,8H2,1H3,(H,20,22,23)(H,21,24,25)
InChIKeyCWFGPWXPPXYGGV-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.51
Rot. Bonds6

About 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide

3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide (PubChem CID 10478148) has the molecular formula C17H15BrFN5OS and a molecular weight of 436.31 g/mol. Its IUPAC name is 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide
PubChem CID10478148
Molecular FormulaC17H15BrFN5OS
Molecular Weight436.31 g/mol
Exact Mass435.02
IUPAC Name3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide
SMILESCc1nc(NC(=O)CCBr)sc1-c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C17H15BrFN5OS/c1-10-15(26-17(21-10)24-14(25)6-8-18)13-7-9-20-16(23-13)22-12-4-2-11(19)3-5-12/h2-5,7,9H,6,8H2,1H3,(H,20,22,23)(H,21,24,25)
InChIKeyCWFGPWXPPXYGGV-UHFFFAOYSA-N
XLogP4.51
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide (CID 10478148) is 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide is Cc1nc(NC(=O)CCBr)sc1-c1ccnc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide?
The InChIKey is CWFGPWXPPXYGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5OS/c1-10-15(26-17(21-10)24-14(25)6-8-18)13-7-9-20-16(23-13)22-12-4-2-11(19)3-5-12/h2-5,7,9H,6,8H2,1H3,(H,20,22,23)(H,21,24,25).
What are the key properties of 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide?
3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide has a molecular weight of 436.31 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 10478148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).