methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate

C21H17F2N3O2 — CID 56967049

IUPACmethyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(F)c2F)nc1
InChIInChI=1S/C21H17F2N3O2/c1-28-21(27)16-9-13(12-5-6-12)7-8-18(16)26-14-10-24-20(25-11-14)15-3-2-4-17(22)19(15)23/h2-4,7-12,26H,5-6H2,1H3
InChIKeyLXEJHGUHDHDQJT-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.83
Rot. Bonds5

About methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate (PubChem CID 56967049) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate
PubChem CID56967049
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Namemethyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(F)c2F)nc1
InChIInChI=1S/C21H17F2N3O2/c1-28-21(27)16-9-13(12-5-6-12)7-8-18(16)26-14-10-24-20(25-11-14)15-3-2-4-17(22)19(15)23/h2-4,7-12,26H,5-6H2,1H3
InChIKeyLXEJHGUHDHDQJT-UHFFFAOYSA-N
XLogP4.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate
CID 56967047
2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;methyl 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-cyclopropylbenzoate
CID 158373022
methyl 5-cyclopropyl-2-(1H-pyrazol-4-ylamino)benzoate
CID 143761347
methyl 5-cyclopropyl-2-[(6-pyridin-3-yl-3-pyridinyl)amino]benzoate
CID 67395037
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid
CID 162119993
ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
CID 57479002
methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate
CID 90152583
methyl 2-(2,3-difluorophenyl)-5-fluorobenzoate
CID 134635148
methyl 2-(2,3-difluorophenyl)-4,5-difluorobenzoate
CID 134635154
2-[(6-bromo-3-pyridinyl)amino]-5-cyclopropylbenzoic acid
CID 87383887
methyl 5-cyclopropyl-2-[[1-[[2-(2,2,2-trifluoroethoxy)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]methyl]indol-5-yl]amino]benzoate
CID 162564158

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate (CID 56967049) is methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(F)c2F)nc1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate?
The InChIKey is LXEJHGUHDHDQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c1-28-21(27)16-9-13(12-5-6-12)7-8-18(16)26-14-10-24-20(25-11-14)15-3-2-4-17(22)19(15)23/h2-4,7-12,26H,5-6H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate has a molecular weight of 381.38 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate is sourced from PubChem (CID 56967049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).