3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

C15H16N6O2 — CID 11587673

IUPAC3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCNc1ncnc(Nc2cc(C(=O)NOC)ccc2C)c1C#N
InChIInChI=1S/C15H16N6O2/c1-9-4-5-10(15(22)21-23-3)6-12(9)20-14-11(7-16)13(17-2)18-8-19-14/h4-6,8H,1-3H3,(H,21,22)(H2,17,18,19,20)
InChIKeyBQXDLQUNDYMBSC-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.73
Rot. Bonds5

About 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 11587673) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID11587673
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCNc1ncnc(Nc2cc(C(=O)NOC)ccc2C)c1C#N
InChIInChI=1S/C15H16N6O2/c1-9-4-5-10(15(22)21-23-3)6-12(9)20-14-11(7-16)13(17-2)18-8-19-14/h4-6,8H,1-3H3,(H,21,22)(H2,17,18,19,20)
InChIKeyBQXDLQUNDYMBSC-UHFFFAOYSA-N
XLogP1.73
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-cyano-6-(propylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 11522952
3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane
CID 142201961
methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755186
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 154453478
methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 24755251
3-(chloroamino)-N-methoxy-4-methylbenzamide
CID 89354643
ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 16726210
N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid
CID 22558499
3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179531
3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
CID 88896395
N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10181353
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[3-cyano-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[6-(2,2-dimethylpropylamino)-5-nitropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 158163698

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 11587673) is 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CNc1ncnc(Nc2cc(C(=O)NOC)ccc2C)c1C#N.
What is the InChIKey of 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is BQXDLQUNDYMBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-9-4-5-10(15(22)21-23-3)6-12(9)20-14-11(7-16)13(17-2)18-8-19-14/h4-6,8H,1-3H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 312.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 11587673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).