methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C12H13F3N4O2 — CID 6171937

IUPACmethyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N/N=C(/C)C2CC2)nc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c1-6(7-3-4-7)18-19-11-16-5-8(10(20)21-2)9(17-11)12(13,14)15/h5,7H,3-4H2,1-2H3,(H,16,17,19)/b18-6-
InChIKeyIXFCVKUUNJTVTO-FXBPXSCXSA-N
MW302.26 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 6171937) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID6171937
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N/N=C(/C)C2CC2)nc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c1-6(7-3-4-7)18-19-11-16-5-8(10(20)21-2)9(17-11)12(13,14)15/h5,7H,3-4H2,1-2H3,(H,16,17,19)/b18-6-
InChIKeyIXFCVKUUNJTVTO-FXBPXSCXSA-N
XLogP2.48
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 6171937) is methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N/N=C(/C)C2CC2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is IXFCVKUUNJTVTO-FXBPXSCXSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-6(7-3-4-7)18-19-11-16-5-8(10(20)21-2)9(17-11)12(13,14)15/h5,7H,3-4H2,1-2H3,(H,16,17,19)/b18-6-.
What are the key properties of methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 302.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 6171937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).