2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide

C24H29N5O2 — CID 122325097

IUPAC2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCCNc2nc(C)cc(Nc3ccc(C)cc3)n2)cc1C
InChIInChI=1S/C24H29N5O2/c1-16-5-8-20(9-6-16)28-22-14-18(3)27-24(29-22)26-12-11-25-23(30)15-19-7-10-21(31-4)17(2)13-19/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,30)(H2,26,27,28,29)
InChIKeyFYVCCHNZTFJVNO-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.92
Rot. Bonds9

About 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide

2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide (PubChem CID 122325097) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
PubChem CID122325097
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCCNc2nc(C)cc(Nc3ccc(C)cc3)n2)cc1C
InChIInChI=1S/C24H29N5O2/c1-16-5-8-20(9-6-16)28-22-14-18(3)27-24(29-22)26-12-11-25-23(30)15-19-7-10-21(31-4)17(2)13-19/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,30)(H2,26,27,28,29)
InChIKeyFYVCCHNZTFJVNO-UHFFFAOYSA-N
XLogP3.92
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-3-methylphenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122296155
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 121075015
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
CID 122324837
1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122325232
2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
CID 122324842
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112922789
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-methylbutanamide
CID 121075055
2-(2-chloro-6-fluorophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 122325152
2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide
CID 122325148
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 122325125

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide (CID 122325097) is 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide is COc1ccc(CC(=O)NCCNc2nc(C)cc(Nc3ccc(C)cc3)n2)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide?
The InChIKey is FYVCCHNZTFJVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16-5-8-20(9-6-16)28-22-14-18(3)27-24(29-22)26-12-11-25-23(30)15-19-7-10-21(31-4)17(2)13-19/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide?
2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 122325097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).