phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate

C23H23ClN4O4 — CID 88918820

IUPACphenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate
SMILESCCOc1c(Cl)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23ClN4O4/c1-2-31-19-20(24)26-21(27-22(19)28-12-14-30-15-13-28)16-8-10-17(11-9-16)25-23(29)32-18-6-4-3-5-7-18/h3-11H,2,12-15H2,1H3,(H,25,29)
InChIKeyMLULJMHDGBNNMI-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.64
Rot. Bonds6

About phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate

phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate (PubChem CID 88918820) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate
PubChem CID88918820
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Namephenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate
SMILESCCOc1c(Cl)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23ClN4O4/c1-2-31-19-20(24)26-21(27-22(19)28-12-14-30-15-13-28)16-8-10-17(11-9-16)25-23(29)32-18-6-4-3-5-7-18/h3-11H,2,12-15H2,1H3,(H,25,29)
InChIKeyMLULJMHDGBNNMI-UHFFFAOYSA-N
XLogP4.64
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate?
The IUPAC name of phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate (CID 88918820) is phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate?
The canonical SMILES for phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate is CCOc1c(Cl)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)nc1N1CCOCC1.
What is the InChIKey of phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate?
The InChIKey is MLULJMHDGBNNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-2-31-19-20(24)26-21(27-22(19)28-12-14-30-15-13-28)16-8-10-17(11-9-16)25-23(29)32-18-6-4-3-5-7-18/h3-11H,2,12-15H2,1H3,(H,25,29).
What are the key properties of phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate?
phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate has a molecular weight of 454.91 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-(4-chloro-5-ethoxy-6-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamate is sourced from PubChem (CID 88918820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).