methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate

C16H14ClF2N3O2 — CID 58220677

IUPACmethyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2cccc(F)c2F)c1Cl
InChIInChI=1S/C16H14ClF2N3O2/c1-24-16(23)13-11(17)15(22-14(21-13)8-5-6-8)20-7-9-3-2-4-10(18)12(9)19/h2-4,8H,5-7H2,1H3,(H,20,21,22)
InChIKeyRJOWSJJAXZENNH-UHFFFAOYSA-N
MW353.76 g/mol
LogP3.68
Rot. Bonds5

About methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 58220677) has the molecular formula C16H14ClF2N3O2 and a molecular weight of 353.76 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate
PubChem CID58220677
Molecular FormulaC16H14ClF2N3O2
Molecular Weight353.76 g/mol
Exact Mass353.07
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2cccc(F)c2F)c1Cl
InChIInChI=1S/C16H14ClF2N3O2/c1-24-16(23)13-11(17)15(22-14(21-13)8-5-6-8)20-7-9-3-2-4-10(18)12(9)19/h2-4,8H,5-7H2,1H3,(H,20,21,22)
InChIKeyRJOWSJJAXZENNH-UHFFFAOYSA-N
XLogP3.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate (CID 58220677) is methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCc2cccc(F)c2F)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is RJOWSJJAXZENNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O2/c1-24-16(23)13-11(17)15(22-14(21-13)8-5-6-8)20-7-9-3-2-4-10(18)12(9)19/h2-4,8H,5-7H2,1H3,(H,20,21,22).
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 353.76 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[(2,3-difluorophenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).