2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide

C23H27N5O3 — CID 122324842

IUPAC2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCNc2nc(C)cc(Nc3ccc(C)cc3)n2)c1OC
InChIInChI=1S/C23H27N5O3/c1-15-8-10-17(11-9-15)27-20-14-16(2)26-23(28-20)25-13-12-24-22(29)18-6-5-7-19(30-3)21(18)31-4/h5-11,14H,12-13H2,1-4H3,(H,24,29)(H2,25,26,27,28)
InChIKeyWJGGTERJGJZZIS-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.70
Rot. Bonds9

About 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide

2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 122324842) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID122324842
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCNc2nc(C)cc(Nc3ccc(C)cc3)n2)c1OC
InChIInChI=1S/C23H27N5O3/c1-15-8-10-17(11-9-15)27-20-14-16(2)26-23(28-20)25-13-12-24-22(29)18-6-5-7-19(30-3)21(18)31-4/h5-11,14H,12-13H2,1-4H3,(H,24,29)(H2,25,26,27,28)
InChIKeyWJGGTERJGJZZIS-UHFFFAOYSA-N
XLogP3.70
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
CID 122324837
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-1-carboxamide
CID 122325017
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2,3-dimethoxybenzamide
CID 122325626
2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide
CID 122325148
2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 122325097
1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122325232
7-methoxy-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 122294604
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 121075015
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122294680
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide (CID 122324842) is 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide is COc1cccc(C(=O)NCCNc2nc(C)cc(Nc3ccc(C)cc3)n2)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is WJGGTERJGJZZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15-8-10-17(11-9-15)27-20-14-16(2)26-23(28-20)25-13-12-24-22(29)18-6-5-7-19(30-3)21(18)31-4/h5-11,14H,12-13H2,1-4H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide?
2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 421.50 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 122324842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).