methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C19H17N5O3 — CID 109307412

IUPACmethyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)NCc3cccnc3)n2)c1
InChIInChI=1S/C19H17N5O3/c1-27-18(26)14-5-2-6-15(10-14)23-19-21-9-7-16(24-19)17(25)22-12-13-4-3-8-20-11-13/h2-11H,12H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyYRMQAZAULZSUTA-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.33
Rot. Bonds6

About methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109307412) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109307412
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Namemethyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)NCc3cccnc3)n2)c1
InChIInChI=1S/C19H17N5O3/c1-27-18(26)14-5-2-6-15(10-14)23-19-21-9-7-16(24-19)17(25)22-12-13-4-3-8-20-11-13/h2-11H,12H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyYRMQAZAULZSUTA-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
methyl 3-[[4-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893506
methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304143
methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109308533
N-benzyl-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109303842
N-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109307168
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951
2-(2,5-dimethylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109307362
N-(pyridin-3-ylmethyl)-2-(quinolin-8-ylamino)pyrimidine-4-carboxamide
CID 109307431
methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317891
methyl 3-[[4-methyl-6-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109327758
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109307412) is methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(C(=O)NCc3cccnc3)n2)c1.
What is the InChIKey of methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is YRMQAZAULZSUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-27-18(26)14-5-2-6-15(10-14)23-19-21-9-7-16(24-19)17(25)22-12-13-4-3-8-20-11-13/h2-11H,12H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 363.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109307412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).