methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate

C20H18ClN3O3 — CID 126586127

IUPACmethyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnc(NCc3cccc(C)c3)nc2)cc(O)c1Cl
InChIInChI=1S/C20H18ClN3O3/c1-12-4-3-5-13(6-12)9-22-20-23-10-15(11-24-20)14-7-16(19(26)27-2)18(21)17(25)8-14/h3-8,10-11,25H,9H2,1-2H3,(H,22,23,24)
InChIKeyJAWXPBITOVQDAK-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.21
Rot. Bonds5

About methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate

methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate (PubChem CID 126586127) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate
PubChem CID126586127
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Namemethyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnc(NCc3cccc(C)c3)nc2)cc(O)c1Cl
InChIInChI=1S/C20H18ClN3O3/c1-12-4-3-5-13(6-12)9-22-20-23-10-15(11-24-20)14-7-16(19(26)27-2)18(21)17(25)8-14/h3-8,10-11,25H,9H2,1-2H3,(H,22,23,24)
InChIKeyJAWXPBITOVQDAK-UHFFFAOYSA-N
XLogP4.21
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
CID 126598517
3-(azetidin-3-yloxy)-2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoic acid
CID 126586126
2-chloro-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-3-(2-oxopyrrolidin-3-yl)oxybenzoic acid
CID 126586248
N-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255947
2-[(3-methylphenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109255987
N-(2,4-dimethylphenyl)-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255994
N-(4-ethylphenyl)-5-[(3-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188546
N-(2,3-dimethylphenyl)-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255999
methyl 4-[[2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109304279
2-[(4-fluorophenyl)methylamino]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255808
3,4-dimethoxy-N-[5-[(3-methylphenyl)methylamino]-2-pyridinyl]benzamide
CID 113026605
N-(2-methoxy-5-methylphenyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118309

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate (CID 126586127) is methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate is COC(=O)c1cc(-c2cnc(NCc3cccc(C)c3)nc2)cc(O)c1Cl.
What is the InChIKey of methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate?
The InChIKey is JAWXPBITOVQDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-4-3-5-13(6-12)9-22-20-23-10-15(11-24-20)14-7-16(19(26)27-2)18(21)17(25)8-14/h3-8,10-11,25H,9H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate?
methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate has a molecular weight of 383.84 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-hydroxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 126586127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).