[4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate

C22H23ClN4O4 — CID 68848185

IUPAC[4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate
SMILESCN(CC(O)c1cccc(O)c1)C(=O)Oc1cnc(N(C)C)nc1-c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-26(2)21-24-12-19(20(25-21)16-9-4-5-10-17(16)23)31-22(30)27(3)13-18(29)14-7-6-8-15(28)11-14/h4-12,18,28-29H,13H2,1-3H3
InChIKeyUVCUIOMJWQMYRH-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.73
Rot. Bonds6

About [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate

[4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate (PubChem CID 68848185) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate
PubChem CID68848185
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name[4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate
SMILESCN(CC(O)c1cccc(O)c1)C(=O)Oc1cnc(N(C)C)nc1-c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-26(2)21-24-12-19(20(25-21)16-9-4-5-10-17(16)23)31-22(30)27(3)13-18(29)14-7-6-8-15(28)11-14/h4-12,18,28-29H,13H2,1-3H3
InChIKeyUVCUIOMJWQMYRH-UHFFFAOYSA-N
XLogP3.73
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate?
The IUPAC name of [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate (CID 68848185) is [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate is CN(CC(O)c1cccc(O)c1)C(=O)Oc1cnc(N(C)C)nc1-c1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate?
The InChIKey is UVCUIOMJWQMYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-26(2)21-24-12-19(20(25-21)16-9-4-5-10-17(16)23)31-22(30)27(3)13-18(29)14-7-6-8-15(28)11-14/h4-12,18,28-29H,13H2,1-3H3.
What are the key properties of [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate?
[4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate has a molecular weight of 442.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-5-yl] N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 68848185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).