4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide

C25H31N5O2 — CID 121075067

IUPAC4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C25H31N5O2/c1-17-16-22(29-20-10-12-21(32-5)13-11-20)30-24(28-17)27-15-14-26-23(31)18-6-8-19(9-7-18)25(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,26,31)(H2,27,28,29,30)
InChIKeyKXXCLLMODWYRNW-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.68
Rot. Bonds8

About 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide

4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 121075067) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID121075067
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C25H31N5O2/c1-17-16-22(29-20-10-12-21(32-5)13-11-20)30-24(28-17)27-15-14-26-23(31)18-6-8-19(9-7-18)25(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,26,31)(H2,27,28,29,30)
InChIKeyKXXCLLMODWYRNW-UHFFFAOYSA-N
XLogP4.68
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 121075086
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
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]pyridine-3-carboxamide
CID 122294575
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
CID 122294736
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194304
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]-4-methyl-1,3-thiazole-5-carboxamide
CID 122294733
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxybenzamide
CID 50947492
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122294680

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide (CID 121075067) is 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is KXXCLLMODWYRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-17-16-22(29-20-10-12-21(32-5)13-11-20)30-24(28-17)27-15-14-26-23(31)18-6-8-19(9-7-18)25(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide?
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 433.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 121075067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).