[2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate

C21H25ClN2O4 — CID 68876056

IUPAC[2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(OC2CCCC2)nc(-c2ccc(Cl)cc2)nc1C(C)C
InChIInChI=1S/C21H25ClN2O4/c1-4-26-21(25)28-18-17(13(2)3)23-19(14-9-11-15(22)12-10-14)24-20(18)27-16-7-5-6-8-16/h9-13,16H,4-8H2,1-3H3
InChIKeyZGSSOGBSLNTHQV-UHFFFAOYSA-N
MW404.89 g/mol
LogP5.78
Rot. Bonds6

About [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate

[2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate (PubChem CID 68876056) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate
PubChem CID68876056
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name[2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(OC2CCCC2)nc(-c2ccc(Cl)cc2)nc1C(C)C
InChIInChI=1S/C21H25ClN2O4/c1-4-26-21(25)28-18-17(13(2)3)23-19(14-9-11-15(22)12-10-14)24-20(18)27-16-7-5-6-8-16/h9-13,16H,4-8H2,1-3H3
InChIKeyZGSSOGBSLNTHQV-UHFFFAOYSA-N
XLogP5.78
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate?
The IUPAC name of [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate (CID 68876056) is [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate.
What is the SMILES notation for [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate?
The canonical SMILES for [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate is CCOC(=O)Oc1c(OC2CCCC2)nc(-c2ccc(Cl)cc2)nc1C(C)C.
What is the InChIKey of [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate?
The InChIKey is ZGSSOGBSLNTHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-4-26-21(25)28-18-17(13(2)3)23-19(14-9-11-15(22)12-10-14)24-20(18)27-16-7-5-6-8-16/h9-13,16H,4-8H2,1-3H3.
What are the key properties of [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate?
[2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate has a molecular weight of 404.89 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-cyclopentyloxy-6-propan-2-ylpyrimidin-5-yl] ethyl carbonate is sourced from PubChem (CID 68876056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).