5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide

C15H12BrFN4O2 — CID 166405393

IUPAC5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2nc(C)ncc2Br)ccc1F
InChIInChI=1S/C15H12BrFN4O2/c1-3-13(22)21-12-6-9(4-5-11(12)17)20-15(23)14-10(16)7-18-8(2)19-14/h3-7H,1H2,2H3,(H,20,23)(H,21,22)
InChIKeyHWIMKNOUNRGGAA-UHFFFAOYSA-N
MW379.19 g/mol
LogP3.06
Rot. Bonds4

About 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide

5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 166405393) has the molecular formula C15H12BrFN4O2 and a molecular weight of 379.19 g/mol. Its IUPAC name is 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide
PubChem CID166405393
Molecular FormulaC15H12BrFN4O2
Molecular Weight379.19 g/mol
Exact Mass378.01
IUPAC Name5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2nc(C)ncc2Br)ccc1F
InChIInChI=1S/C15H12BrFN4O2/c1-3-13(22)21-12-6-9(4-5-11(12)17)20-15(23)14-10(16)7-18-8(2)19-14/h3-7H,1H2,2H3,(H,20,23)(H,21,22)
InChIKeyHWIMKNOUNRGGAA-UHFFFAOYSA-N
XLogP3.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 167951141
N-[3-[[5-bromo-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 170777285
N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166407606
5-amino-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 154838876
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 166404942
5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 166403649
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111
1-cyclopentyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-4-carboxamide
CID 166409137
N-[3-[[5-(3-bromo-4-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281428
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-methylindole-4-carboxamide
CID 166405453
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide
CID 166419011
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide
CID 166403610

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide (CID 166405393) is 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2nc(C)ncc2Br)ccc1F.
What is the InChIKey of 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is HWIMKNOUNRGGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4O2/c1-3-13(22)21-12-6-9(4-5-11(12)17)20-15(23)14-10(16)7-18-8(2)19-14/h3-7H,1H2,2H3,(H,20,23)(H,21,22).
What are the key properties of 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide?
5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 379.19 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 166405393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).