methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate

C16H14F3N3O2 — CID 66779158

IUPACmethyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate
SMILESC=CCc1c(N)nc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)OC
InChIInChI=1S/C16H14F3N3O2/c1-3-4-11-12(15(23)24-2)21-14(22-13(11)20)9-5-7-10(8-6-9)16(17,18)19/h3,5-8H,1,4H2,2H3,(H2,20,21,22)
InChIKeyHVHQFNLFONKEBS-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.26
Rot. Bonds4

About methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate

methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate (PubChem CID 66779158) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate
PubChem CID66779158
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Namemethyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate
SMILESC=CCc1c(N)nc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)OC
InChIInChI=1S/C16H14F3N3O2/c1-3-4-11-12(15(23)24-2)21-14(22-13(11)20)9-5-7-10(8-6-9)16(17,18)19/h3,5-8H,1,4H2,2H3,(H2,20,21,22)
InChIKeyHVHQFNLFONKEBS-UHFFFAOYSA-N
XLogP3.26
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate
CID 66778193
methyl 4-amino-5-fluoro-3-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 71175262
methyl 6-amino-5-ethenyl-2-(4-fluoro-3-methylphenyl)pyrimidine-4-carboxylate
CID 66777112
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 6-amino-2-(4-bromophenyl)-5-hydroxypyrimidine-4-carboxylate
CID 137484732
methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate
CID 59059116
dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
CID 122204693
methyl 6-amino-2-(1,3-benzodioxol-5-yl)-5-ethenylpyrimidine-4-carboxylate
CID 66778813
methyl 5-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 54540338
methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate
CID 123520014
methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate
CID 135425165

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate (CID 66779158) is methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate is C=CCc1c(N)nc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate?
The InChIKey is HVHQFNLFONKEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-3-4-11-12(15(23)24-2)21-14(22-13(11)20)9-5-7-10(8-6-9)16(17,18)19/h3,5-8H,1,4H2,2H3,(H2,20,21,22).
What are the key properties of methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate?
methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate has a molecular weight of 337.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 66779158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).