ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate

C22H31N5O4 — CID 14326694

IUPACethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate
SMILESCCOC(=O)Nc1cnc(NCCCOc2cccc(CN3CCCCC3)c2)[nH]c1=O
InChIInChI=1S/C22H31N5O4/c1-2-30-22(29)25-19-15-24-21(26-20(19)28)23-10-7-13-31-18-9-6-8-17(14-18)16-27-11-4-3-5-12-27/h6,8-9,14-15H,2-5,7,10-13,16H2,1H3,(H,25,29)(H2,23,24,26,28)
InChIKeyRLOWMFIZVFMWBI-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.21
Rot. Bonds10

About ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate

ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate (PubChem CID 14326694) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate
PubChem CID14326694
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nameethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate
SMILESCCOC(=O)Nc1cnc(NCCCOc2cccc(CN3CCCCC3)c2)[nH]c1=O
InChIInChI=1S/C22H31N5O4/c1-2-30-22(29)25-19-15-24-21(26-20(19)28)23-10-7-13-31-18-9-6-8-17(14-18)16-27-11-4-3-5-12-27/h6,8-9,14-15H,2-5,7,10-13,16H2,1H3,(H,25,29)(H2,23,24,26,28)
InChIKeyRLOWMFIZVFMWBI-UHFFFAOYSA-N
XLogP3.21
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.21
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

1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate
CID 12774365
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide
CID 12774367
3-[(6-methyl-3-pyridinyl)methylamino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 21283054
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
CID 67876271
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 88713577
potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate
CID 70484436

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate?
The IUPAC name of ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate (CID 14326694) is ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate.
What is the SMILES notation for ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate?
The canonical SMILES for ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate is CCOC(=O)Nc1cnc(NCCCOc2cccc(CN3CCCCC3)c2)[nH]c1=O.
What is the InChIKey of ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate?
The InChIKey is RLOWMFIZVFMWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-2-30-22(29)25-19-15-24-21(26-20(19)28)23-10-7-13-31-18-9-6-8-17(14-18)16-27-11-4-3-5-12-27/h6,8-9,14-15H,2-5,7,10-13,16H2,1H3,(H,25,29)(H2,23,24,26,28).
What are the key properties of ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate?
ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate is sourced from PubChem (CID 14326694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).