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

C31H35N5O3 — CID 44527981

IUPAC(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
SMILESCOc1ccccc1CCNc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1
InChIInChI=1S/C31H35N5O3/c1-23-21-29(36-31(34-23)33-18-17-25-13-9-10-16-28(25)38-2)35-27(22-24-11-5-3-6-12-24)30(37)32-19-20-39-26-14-7-4-8-15-26/h3-16,21,27H,17-20,22H2,1-2H3,(H,32,37)(H2,33,34,35,36)/t27-/m0/s1
InChIKeyLRWHYNYVGLBJBS-MHZLTWQESA-N
MW525.65 g/mol
LogP4.67
Rot. Bonds14

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

(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide (PubChem CID 44527981) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
PubChem CID44527981
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
SMILESCOc1ccccc1CCNc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1
InChIInChI=1S/C31H35N5O3/c1-23-21-29(36-31(34-23)33-18-17-25-13-9-10-16-28(25)38-2)35-27(22-24-11-5-3-6-12-24)30(37)32-19-20-39-26-14-7-4-8-15-26/h3-16,21,27H,17-20,22H2,1-2H3,(H,32,37)(H2,33,34,35,36)/t27-/m0/s1
InChIKeyLRWHYNYVGLBJBS-MHZLTWQESA-N
XLogP4.67
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.67
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

3-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)propanamide
CID 44527874
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44528123
(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
CID 44527798
(2S)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
CID 44528041
4-N-butan-2-yl-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112908886
2-N-[2-(2-methoxyphenyl)ethyl]-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112921043
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44527849
(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527831
(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44528066
2-[2-(2-methoxyphenyl)ethylamino]-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109330925
methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921006
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 91639743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide (CID 44527981) is (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide is COc1ccccc1CCNc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1.
What is the InChIKey of (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The InChIKey is LRWHYNYVGLBJBS-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N5O3/c1-23-21-29(36-31(34-23)33-18-17-25-13-9-10-16-28(25)38-2)35-27(22-24-11-5-3-6-12-24)30(37)32-19-20-39-26-14-7-4-8-15-26/h3-16,21,27H,17-20,22H2,1-2H3,(H,32,37)(H2,33,34,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide has a molecular weight of 525.65 g/mol, XLogP of 4.67, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 44527981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).