1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol

C21H29N3O3 — CID 158404635

IUPAC1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol
SMILESCCc1ccnc(Cc2ccc(OC)c(OCCCN3CCC(O)C3)c2)n1
InChIInChI=1S/C21H29N3O3/c1-3-17-7-9-22-21(23-17)14-16-5-6-19(26-2)20(13-16)27-12-4-10-24-11-8-18(25)15-24/h5-7,9,13,18,25H,3-4,8,10-12,14-15H2,1-2H3
InChIKeyPSRBQMXEITUDBQ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.47
Rot. Bonds9

About 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol

1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol (PubChem CID 158404635) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol
PubChem CID158404635
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol
SMILESCCc1ccnc(Cc2ccc(OC)c(OCCCN3CCC(O)C3)c2)n1
InChIInChI=1S/C21H29N3O3/c1-3-17-7-9-22-21(23-17)14-16-5-6-19(26-2)20(13-16)27-12-4-10-24-11-8-18(25)15-24/h5-7,9,13,18,25H,3-4,8,10-12,14-15H2,1-2H3
InChIKeyPSRBQMXEITUDBQ-UHFFFAOYSA-N
XLogP2.47
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.47
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-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol
CID 158404633
2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;4-ethyl-2-[[4-methoxy-3-[3-[3-(trifluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]methyl]pyrimidine;3-(trifluoromethyl)pyrrolidine
CID 159893793
2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine
CID 162190170
2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine
CID 161077030
2-[[3-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]oxymethyl]-4-methoxyphenyl]methyl]-4-ethylpyrimidine
CID 161141664
1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
CID 147781804
3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine
CID 158445104
tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate
CID 157449443
1-[3-[4-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]propyl]pyrrolidin-3-ol
CID 142298892
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
(3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol
CID 155993349
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]pyrimidine
CID 60864984

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol?
The IUPAC name of 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol (CID 158404635) is 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol is CCc1ccnc(Cc2ccc(OC)c(OCCCN3CCC(O)C3)c2)n1.
What is the InChIKey of 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol?
The InChIKey is PSRBQMXEITUDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-17-7-9-22-21(23-17)14-16-5-6-19(26-2)20(13-16)27-12-4-10-24-11-8-18(25)15-24/h5-7,9,13,18,25H,3-4,8,10-12,14-15H2,1-2H3.
What are the key properties of 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol?
1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol has a molecular weight of 371.48 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol is sourced from PubChem (CID 158404635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).