methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate

C21H25FN4O2 — CID 156843960

IUPACmethyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate
SMILESCO/C(=N\C(=C(C)C)c1cccc(F)c1)C(C)NC(=O)c1cnc(C)nc1C
InChIInChI=1S/C21H25FN4O2/c1-12(2)19(16-8-7-9-17(22)10-16)26-21(28-6)14(4)25-20(27)18-11-23-15(5)24-13(18)3/h7-11,14H,1-6H3,(H,25,27)/b26-21-
InChIKeyJVIYXWASMXGMNY-QLYXXIJNSA-N
MW384.46 g/mol
LogP3.85
Rot. Bonds5

About methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate

methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate (PubChem CID 156843960) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate
PubChem CID156843960
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Namemethyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate
SMILESCO/C(=N\C(=C(C)C)c1cccc(F)c1)C(C)NC(=O)c1cnc(C)nc1C
InChIInChI=1S/C21H25FN4O2/c1-12(2)19(16-8-7-9-17(22)10-16)26-21(28-6)14(4)25-20(27)18-11-23-15(5)24-13(18)3/h7-11,14H,1-6H3,(H,25,27)/b26-21-
InChIKeyJVIYXWASMXGMNY-QLYXXIJNSA-N
XLogP3.85
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
CID 156844056
methyl N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-2-[[(Z)-2-[[(4Z,6Z)-octa-4,6-dien-3-ylidene]amino]but-2-enoyl]amino]propanimidate
CID 156843955
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648552
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648544
N-benzhydryl-2,4-dimethylpyrimidine-5-carboxamide
CID 92648536
2,4-dimethyl-N-[(2R)-pentan-2-yl]pyrimidine-5-carboxamide
CID 92648513
4-[(2,4-dimethylpyrimidine-5-carbonyl)amino]pentanoic acid
CID 120534940
2-[[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]amino]-2-(3-fluorophenyl)acetic acid
CID 72886686
N-(2-hydroxy-1-phenylethyl)-2,4-dimethylpyrimidine-5-carboxamide
CID 110001315
2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-4-methylpentanoic acid
CID 120516086
tert-butyl (2R)-2-[(3-fluorobenzoyl)amino]propanoate
CID 81004313
propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate?
The IUPAC name of methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate (CID 156843960) is methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate.
What is the SMILES notation for methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate?
The canonical SMILES for methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate is CO/C(=N\C(=C(C)C)c1cccc(F)c1)C(C)NC(=O)c1cnc(C)nc1C.
What is the InChIKey of methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate?
The InChIKey is JVIYXWASMXGMNY-QLYXXIJNSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-12(2)19(16-8-7-9-17(22)10-16)26-21(28-6)14(4)25-20(27)18-11-23-15(5)24-13(18)3/h7-11,14H,1-6H3,(H,25,27)/b26-21-.
What are the key properties of methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate?
methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate has a molecular weight of 384.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]propanimidate is sourced from PubChem (CID 156843960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).