methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate

C19H18ClN5O2 — CID 112873319

IUPACmethyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(NCc3ccccn3)nc(C)n2)c1
InChIInChI=1S/C19H18ClN5O2/c1-12-23-17(22-11-14-5-3-4-8-21-14)10-18(24-12)25-16-9-13(19(26)27-2)6-7-15(16)20/h3-10H,11H2,1-2H3,(H2,22,23,24,25)
InChIKeySDSHRPZNRJQMGP-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.98
Rot. Bonds6

About methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate

methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112873319) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112873319
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Namemethyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(NCc3ccccn3)nc(C)n2)c1
InChIInChI=1S/C19H18ClN5O2/c1-12-23-17(22-11-14-5-3-4-8-21-14)10-18(24-12)25-16-9-13(19(26)27-2)6-7-15(16)20/h3-10H,11H2,1-2H3,(H2,22,23,24,25)
InChIKeySDSHRPZNRJQMGP-UHFFFAOYSA-N
XLogP3.98
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(2,6-dichlorophenyl)-2-methyl-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112873352
methyl 4-fluoro-3-(pyridin-2-ylmethylamino)benzoate
CID 43684452
methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109235161
4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112873291
methyl 4-methyl-6-(pyridin-2-ylmethylamino)pyrimidine-2-carboxylate
CID 66287616
methyl 4-[[6-methyl-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919358
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983
6-N-(2-methoxyethyl)-2-methyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112869473
N-(2,4-dichlorophenyl)-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109370820
2-methyl-6-N-propyl-4-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 80777163
2-chloro-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 43343491

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112873319) is methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cc(NCc3ccccn3)nc(C)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SDSHRPZNRJQMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-12-23-17(22-11-14-5-3-4-8-21-14)10-18(24-12)25-16-9-13(19(26)27-2)6-7-15(16)20/h3-10H,11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 383.84 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112873319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).