[2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate

C19H23ClN2O5 — CID 68875912

IUPAC[2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(C)nc(-c2ccc(Cl)cc2)nc1OC(C)CCOC
InChIInChI=1S/C19H23ClN2O5/c1-5-25-19(23)27-16-13(3)21-17(14-6-8-15(20)9-7-14)22-18(16)26-12(2)10-11-24-4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyWJNCWQDUYGWRMF-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.44
Rot. Bonds8

About [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate

[2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate (PubChem CID 68875912) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate
PubChem CID68875912
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Name[2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(C)nc(-c2ccc(Cl)cc2)nc1OC(C)CCOC
InChIInChI=1S/C19H23ClN2O5/c1-5-25-19(23)27-16-13(3)21-17(14-6-8-15(20)9-7-14)22-18(16)26-12(2)10-11-24-4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyWJNCWQDUYGWRMF-UHFFFAOYSA-N
XLogP4.44
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate?
The IUPAC name of [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate (CID 68875912) is [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate.
What is the SMILES notation for [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate?
The canonical SMILES for [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate is CCOC(=O)Oc1c(C)nc(-c2ccc(Cl)cc2)nc1OC(C)CCOC.
What is the InChIKey of [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate?
The InChIKey is WJNCWQDUYGWRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5/c1-5-25-19(23)27-16-13(3)21-17(14-6-8-15(20)9-7-14)22-18(16)26-12(2)10-11-24-4/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate?
[2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate has a molecular weight of 394.86 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4-(4-methoxybutan-2-yloxy)-6-methylpyrimidin-5-yl] ethyl carbonate is sourced from PubChem (CID 68875912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).