methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate

C24H23N3O3 — CID 56967047

IUPACmethyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2OC2CC2)nc1
InChIInChI=1S/C24H23N3O3/c1-29-24(28)20-12-16(15-6-7-15)8-11-21(20)27-17-13-25-23(26-14-17)19-4-2-3-5-22(19)30-18-9-10-18/h2-5,8,11-15,18,27H,6-7,9-10H2,1H3
InChIKeyLOIMVRASLCAODN-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.09
Rot. Bonds7

About methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate (PubChem CID 56967047) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate
PubChem CID56967047
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Namemethyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2OC2CC2)nc1
InChIInChI=1S/C24H23N3O3/c1-29-24(28)20-12-16(15-6-7-15)8-11-21(20)27-17-13-25-23(26-14-17)19-4-2-3-5-22(19)30-18-9-10-18/h2-5,8,11-15,18,27H,6-7,9-10H2,1H3
InChIKeyLOIMVRASLCAODN-UHFFFAOYSA-N
XLogP5.09
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate with MolForge

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Related Compounds

2-[3-methoxy-4-(1-methylpiperidin-4-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 156015866
5-Cyclopropyl-2-[4-(3-ethoxyphenyl)-2,5-difluoroanilino]pyridine-3-carboxylic acid
CID 24988664
5-Cyclopropyl-2-[(2-phenylpyrimidin-5-yl)amino]benzoic acid
CID 25186171
5-Cyclopropyl-2-(2-(2-cyclopropylphenyl)pyrimidin-5-ylamino)benzoic acid
CID 25186719
5-Cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoic acid
CID 25186722
5-Cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid
CID 57479011
5-Cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid
CID 135909458
Methyl 2-((5-fluoro-2-((4-(2-methoxyethoxy)phenyl)amino)pyrimidin-4-yl)amino) benzoate
CID 163212187
Tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate
CID 25188383
5-Cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 25188388
Methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
CID 56965977
Methyl 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
CID 56966985

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate (CID 56967047) is methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2OC2CC2)nc1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate?
The InChIKey is LOIMVRASLCAODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-29-24(28)20-12-16(15-6-7-15)8-11-21(20)27-17-13-25-23(26-14-17)19-4-2-3-5-22(19)30-18-9-10-18/h2-5,8,11-15,18,27H,6-7,9-10H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate has a molecular weight of 401.47 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate is sourced from PubChem (CID 56967047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).