(2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide

C21H28N4O3 — CID 51868113

IUPAC(2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide
SMILESCc1ccc(C)c(O[C@H](C)C(=O)NCCOc2cc(N3CCCC3)ncn2)c1
InChIInChI=1S/C21H28N4O3/c1-15-6-7-16(2)18(12-15)28-17(3)21(26)22-8-11-27-20-13-19(23-14-24-20)25-9-4-5-10-25/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyFGTHIBCPGLBHMT-QGZVFWFLSA-N
MW384.48 g/mol
LogP2.66
Rot. Bonds8

About (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide

(2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide (PubChem CID 51868113) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide
PubChem CID51868113
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide
SMILESCc1ccc(C)c(O[C@H](C)C(=O)NCCOc2cc(N3CCCC3)ncn2)c1
InChIInChI=1S/C21H28N4O3/c1-15-6-7-16(2)18(12-15)28-17(3)21(26)22-8-11-27-20-13-19(23-14-24-20)25-9-4-5-10-25/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyFGTHIBCPGLBHMT-QGZVFWFLSA-N
XLogP2.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-methylphenoxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide
CID 90492184
2-(2,5-dimethylphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propanamide
CID 90543818
(2S)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 95706385
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-methylphenoxy)propanamide
CID 133166083
2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
CID 4945104
(2R)-2-(2,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100504761
N-[2-(4-methylphenoxy)ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133265071
2-(2-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 43915467
N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]methanesulfonamide
CID 45497019
2-(2,5-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 53282901
N'-[2-(2,5-dimethylphenoxy)propanoyl]cyclohexanecarbohydrazide
CID 4945045
N-[2-(4-methoxyphenoxy)ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133234660

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide?
The IUPAC name of (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide (CID 51868113) is (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide.
What is the SMILES notation for (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide?
The canonical SMILES for (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide is Cc1ccc(C)c(O[C@H](C)C(=O)NCCOc2cc(N3CCCC3)ncn2)c1.
What is the InChIKey of (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide?
The InChIKey is FGTHIBCPGLBHMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-6-7-16(2)18(12-15)28-17(3)21(26)22-8-11-27-20-13-19(23-14-24-20)25-9-4-5-10-25/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,22,26)/t17-/m1/s1.
What are the key properties of (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide?
(2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide has a molecular weight of 384.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-dimethylphenoxy)-N-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]propanamide is sourced from PubChem (CID 51868113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).