methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate

C19H17N5O3 — CID 109258769

IUPACmethyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccn3)nc2)cc1
InChIInChI=1S/C19H17N5O3/c1-27-18(26)13-5-7-15(8-6-13)24-17(25)14-10-21-19(22-11-14)23-12-16-4-2-3-9-20-16/h2-11H,12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyJBVVXQINVQKDRQ-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.52
Rot. Bonds6

About methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate

methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109258769) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109258769
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Namemethyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccn3)nc2)cc1
InChIInChI=1S/C19H17N5O3/c1-27-18(26)13-5-7-15(8-6-13)24-17(25)14-10-21-19(22-11-14)23-12-16-4-2-3-9-20-16/h2-11H,12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyJBVVXQINVQKDRQ-UHFFFAOYSA-N
XLogP2.52
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109258753
methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109255488
N-(4-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109258756
methyl 4-[[5-(pyridin-2-ylmethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109283169
methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109255774
N-(3-chloro-4-methoxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109258745
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
N-(2-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109258736
methyl 4-[[6-methyl-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919358
N-(4-methoxyphenyl)-5-(pyridin-2-ylmethylamino)pyridine-3-carboxamide
CID 109235142
methyl N-[4-(pyridin-2-ylmethylamino)phenyl]carbamate
CID 43730278
methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109235161

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109258769) is methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccn3)nc2)cc1.
What is the InChIKey of methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is JBVVXQINVQKDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-27-18(26)13-5-7-15(8-6-13)24-17(25)14-10-21-19(22-11-14)23-12-16-4-2-3-9-20-16/h2-11H,12H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 363.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(pyridin-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109258769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).