methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate

C19H17F3N2O2 — CID 170111163

IUPACmethyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
SMILESC=C1N=C(C(=O)OC)C=C(C2CC2)N1/C(F)=C(\C)c1ccc(F)cc1F
InChIInChI=1S/C19H17F3N2O2/c1-10(14-7-6-13(20)8-15(14)21)18(22)24-11(2)23-16(19(25)26-3)9-17(24)12-4-5-12/h6-9,12H,2,4-5H2,1,3H3/b18-10+
InChIKeySXDBOMQBWQWTJS-VCHYOVAHSA-N
MW362.35 g/mol
LogP4.32
Rot. Bonds4

About methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate

methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate (PubChem CID 170111163) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
PubChem CID170111163
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Namemethyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
SMILESC=C1N=C(C(=O)OC)C=C(C2CC2)N1/C(F)=C(\C)c1ccc(F)cc1F
InChIInChI=1S/C19H17F3N2O2/c1-10(14-7-6-13(20)8-15(14)21)18(22)24-11(2)23-16(19(25)26-3)9-17(24)12-4-5-12/h6-9,12H,2,4-5H2,1,3H3/b18-10+
InChIKeySXDBOMQBWQWTJS-VCHYOVAHSA-N
XLogP4.32
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate?
The IUPAC name of methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate (CID 170111163) is methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate is C=C1N=C(C(=O)OC)C=C(C2CC2)N1/C(F)=C(\C)c1ccc(F)cc1F.
What is the InChIKey of methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate?
The InChIKey is SXDBOMQBWQWTJS-VCHYOVAHSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-10(14-7-6-13(20)8-15(14)21)18(22)24-11(2)23-16(19(25)26-3)9-17(24)12-4-5-12/h6-9,12H,2,4-5H2,1,3H3/b18-10+.
What are the key properties of methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate?
methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate is sourced from PubChem (CID 170111163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).