ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

C22H31N3O5 — CID 143867231

IUPACethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC.CCOC(=O)c1nc(N2CCC(CO)CC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C20H25N3O5.C2H6/c1-2-27-19(26)16-17(28-13-15-6-4-3-5-7-15)18(25)22-20(21-16)23-10-8-14(12-24)9-11-23;1-2/h3-7,14,24H,2,8-13H2,1H3,(H,21,22,25);1-2H3
InChIKeyAJKRDELKRPEUIK-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.76
Rot. Bonds7

About ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (PubChem CID 143867231) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
PubChem CID143867231
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nameethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC.CCOC(=O)c1nc(N2CCC(CO)CC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C20H25N3O5.C2H6/c1-2-27-19(26)16-17(28-13-15-6-4-3-5-7-15)18(25)22-20(21-16)23-10-8-14(12-24)9-11-23;1-2/h3-7,14,24H,2,8-13H2,1H3,(H,21,22,25);1-2H3
InChIKeyAJKRDELKRPEUIK-UHFFFAOYSA-N
XLogP2.76
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-cyclopropyl-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137027779
tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137150323
ethane;ethyl 8,8-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrrolo[1,2-a]pyrimidine-2-carboxylate
CID 143150186
tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137069087
3-bromo-4-ethoxycarbonyl-6-oxo-5-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 69001184
6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 137053482
ethyl 1,2-dimethyl-3,6-dioxo-7-phenylmethoxy-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxylate
CID 18442536
ethyl 6,9-dioxo-5-phenylmethoxy-1,3,7,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-4-carboxylate
CID 58821223
ethyl 7-carbamoyl-5-methyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 68954171
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
ethyl 1-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
CID 58739081
[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methylphenyl]piperidin-4-yl]methanol
CID 166113291

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (CID 143867231) is ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is CC.CCOC(=O)c1nc(N2CCC(CO)CC2)[nH]c(=O)c1OCc1ccccc1.
What is the InChIKey of ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The InChIKey is AJKRDELKRPEUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5.C2H6/c1-2-27-19(26)16-17(28-13-15-6-4-3-5-7-15)18(25)22-20(21-16)23-10-8-14(12-24)9-11-23;1-2/h3-7,14,24H,2,8-13H2,1H3,(H,21,22,25);1-2H3.
What are the key properties of ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 143867231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).