ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate

C18H28N4O4 — CID 70434849

IUPACethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate
SMILESCCOC(=O)N=c1cc(N2CCCC2)nc(C2(CC)CCCCO2)n1O
InChIInChI=1S/C18H28N4O4/c1-3-18(9-5-8-12-26-18)16-19-14(21-10-6-7-11-21)13-15(22(16)24)20-17(23)25-4-2/h13,24H,3-12H2,1-2H3
InChIKeyPSJDBVPRACKSLF-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.58
Rot. Bonds4

About ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate

ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate (PubChem CID 70434849) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate
PubChem CID70434849
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nameethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate
SMILESCCOC(=O)N=c1cc(N2CCCC2)nc(C2(CC)CCCCO2)n1O
InChIInChI=1S/C18H28N4O4/c1-3-18(9-5-8-12-26-18)16-19-14(21-10-6-7-11-21)13-15(22(16)24)20-17(23)25-4-2/h13,24H,3-12H2,1-2H3
InChIKeyPSJDBVPRACKSLF-UHFFFAOYSA-N
XLogP2.58
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate?
The IUPAC name of ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate (CID 70434849) is ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate.
What is the SMILES notation for ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate?
The canonical SMILES for ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate is CCOC(=O)N=c1cc(N2CCCC2)nc(C2(CC)CCCCO2)n1O.
What is the InChIKey of ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate?
The InChIKey is PSJDBVPRACKSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-3-18(9-5-8-12-26-18)16-19-14(21-10-6-7-11-21)13-15(22(16)24)20-17(23)25-4-2/h13,24H,3-12H2,1-2H3.
What are the key properties of ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate?
ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate has a molecular weight of 364.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-pyrrolidin-1-ylpyrimidin-4-ylidene]carbamate is sourced from PubChem (CID 70434849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).