[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate

C28H27ClN4O3 — CID 68886780

IUPAC[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)c1ccc(Cl)cc1)C(=O)Oc1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H27ClN4O3/c1-32(18-20-9-5-3-6-10-20)27-30-17-25(26(31-27)22-11-7-4-8-12-22)36-28(35)33(2)19-24(34)21-13-15-23(29)16-14-21/h3-17,24,34H,18-19H2,1-2H3
InChIKeyGQFQEQXRTRENDO-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.60
Rot. Bonds8

About [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate

[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate (PubChem CID 68886780) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate
PubChem CID68886780
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)c1ccc(Cl)cc1)C(=O)Oc1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H27ClN4O3/c1-32(18-20-9-5-3-6-10-20)27-30-17-25(26(31-27)22-11-7-4-8-12-22)36-28(35)33(2)19-24(34)21-13-15-23(29)16-14-21/h3-17,24,34H,18-19H2,1-2H3
InChIKeyGQFQEQXRTRENDO-UHFFFAOYSA-N
XLogP5.60
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate?
The IUPAC name of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate (CID 68886780) is [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate?
The canonical SMILES for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate is CN(CC(O)c1ccc(Cl)cc1)C(=O)Oc1cnc(N(C)Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate?
The InChIKey is GQFQEQXRTRENDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-32(18-20-9-5-3-6-10-20)27-30-17-25(26(31-27)22-11-7-4-8-12-22)36-28(35)33(2)19-24(34)21-13-15-23(29)16-14-21/h3-17,24,34H,18-19H2,1-2H3.
What are the key properties of [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate?
[2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate has a molecular weight of 503.00 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-4-phenylpyrimidin-5-yl] N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-methylcarbamate is sourced from PubChem (CID 68886780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).