methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate

C19H17N5O3 — CID 109350231

IUPACmethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(NCc2ccncc2)ncn1
InChIInChI=1S/C19H17N5O3/c1-27-19(26)14-4-2-3-5-15(14)24-18(25)16-10-17(23-12-22-16)21-11-13-6-8-20-9-7-13/h2-10,12H,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyVQHZZGFHQBKPFV-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109350231) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109350231
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Namemethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(NCc2ccncc2)ncn1
InChIInChI=1S/C19H17N5O3/c1-27-19(26)14-4-2-3-5-15(14)24-18(25)16-10-17(23-12-22-16)21-11-13-6-8-20-9-7-13/h2-10,12H,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyVQHZZGFHQBKPFV-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

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Related Compounds

ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109350266
methyl 2-[[6-(2-methoxyethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109342870
N-phenyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350174
N-(2,4-dimethylphenyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350181
N-(2-methoxy-5-methylphenyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350218
methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride
CID 141081595
N-(2,6-dimethylphenyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350185
N-(pyridin-4-ylmethyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350132
6-(benzylamino)-N-(2-chlorophenyl)pyrimidine-4-carboxamide
CID 109346545
6-(benzylamino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109346544
N-(2-tert-butylphenyl)-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109349091
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109350231) is methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(NCc2ccncc2)ncn1.
What is the InChIKey of methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is VQHZZGFHQBKPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-27-19(26)14-4-2-3-5-15(14)24-18(25)16-10-17(23-12-22-16)21-11-13-6-8-20-9-7-13/h2-10,12H,11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-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 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109350231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).