methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate

C19H17N5O3 — CID 109259338

IUPACmethyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NCc3ccncc3)nc2)c1
InChIInChI=1S/C19H17N5O3/c1-27-18(26)14-3-2-4-16(9-14)24-17(25)15-11-22-19(23-12-15)21-10-13-5-7-20-8-6-13/h2-9,11-12H,10H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyVGXBEEZDZXDKMT-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.52
Rot. Bonds6

About methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate

methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109259338) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109259338
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Namemethyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cnc(NCc3ccncc3)nc2)c1
InChIInChI=1S/C19H17N5O3/c1-27-18(26)14-3-2-4-16(9-14)24-17(25)15-11-22-19(23-12-15)21-10-13-5-7-20-8-6-13/h2-9,11-12H,10H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyVGXBEEZDZXDKMT-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

methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109263813
methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109255488
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
N-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259037
methyl 3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893770
methyl 3-[[2-(cyclopropylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247601
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
methyl 3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860978
N-(3-methoxyphenyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256295
methyl 3-[[2-(2-ethyl-6-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267789
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
methyl 3-[[2-(oxolan-2-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109252629

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate (CID 109259338) is methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cnc(NCc3ccncc3)nc2)c1.
What is the InChIKey of methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is VGXBEEZDZXDKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-27-18(26)14-3-2-4-16(9-14)24-17(25)15-11-22-19(23-12-15)21-10-13-5-7-20-8-6-13/h2-9,11-12H,10H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 3-[[2-(pyridin-4-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 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109259338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).