3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide

C25H31N5O3 — CID 44527874

IUPAC3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide
SMILESCOc1ccccc1CCNc1nc(C)cc(NCCC(=O)NCCOc2ccccc2)n1
InChIInChI=1S/C25H31N5O3/c1-19-18-23(26-15-13-24(31)27-16-17-33-21-9-4-3-5-10-21)30-25(29-19)28-14-12-20-8-6-7-11-22(20)32-2/h3-11,18H,12-17H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyVBDOIJPLNIXOQL-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.45
Rot. Bonds13

About 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide

3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide (PubChem CID 44527874) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide.

Molecular Properties

Compound Name3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide
PubChem CID44527874
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide
SMILESCOc1ccccc1CCNc1nc(C)cc(NCCC(=O)NCCOc2ccccc2)n1
InChIInChI=1S/C25H31N5O3/c1-19-18-23(26-15-13-24(31)27-16-17-33-21-9-4-3-5-10-21)30-25(29-19)28-14-12-20-8-6-7-11-22(20)32-2/h3-11,18H,12-17H2,1-2H3,(H,27,31)(H2,26,28,29,30)
InChIKeyVBDOIJPLNIXOQL-UHFFFAOYSA-N
XLogP3.45
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide 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

(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44527981
2-N-[2-(2-methoxyphenyl)ethyl]-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112921043
methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921006
(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
CID 44527798
N-[2-(2-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 8911196
2-N-(4-chlorophenyl)-4-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920981
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-phenoxybutanamide
CID 110601484
N-[2-(2-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)propanamide
CID 51157212
N-[2-(4-methoxyphenoxy)ethyl]-2-(2-methoxyphenyl)acetamide
CID 18119172
3-[[6-methyl-2-(propylamino)pyrimidin-4-yl]amino]-N-propylpropanamide
CID 80819138
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 112975641
4-N-butan-2-yl-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112908886

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide?
The IUPAC name of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide (CID 44527874) is 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide.
What is the SMILES notation for 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide?
The canonical SMILES for 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide is COc1ccccc1CCNc1nc(C)cc(NCCC(=O)NCCOc2ccccc2)n1.
What is the InChIKey of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide?
The InChIKey is VBDOIJPLNIXOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-19-18-23(26-15-13-24(31)27-16-17-33-21-9-4-3-5-10-21)30-25(29-19)28-14-12-20-8-6-7-11-22(20)32-2/h3-11,18H,12-17H2,1-2H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide?
3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide has a molecular weight of 449.56 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide is sourced from PubChem (CID 44527874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).