(E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate

C17H15ClN3O3- — CID 86642205

IUPAC(E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1cccc(-c2cnc(Cl)nc2N2CCOCC2)c1
InChIInChI=1S/C17H16ClN3O3/c18-17-19-11-14(16(20-17)21-6-8-24-9-7-21)13-3-1-2-12(10-13)4-5-15(22)23/h1-5,10-11H,6-9H2,(H,22,23)/p-1/b5-4+
InChIKeyDALQJWDZXUGTPA-SNAWJCMRSA-M
MW344.78 g/mol
LogP1.40
Rot. Bonds4

About (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate

(E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate (PubChem CID 86642205) has the molecular formula C17H15ClN3O3- and a molecular weight of 344.78 g/mol. Its IUPAC name is (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate
PubChem CID86642205
Molecular FormulaC17H15ClN3O3-
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name(E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1cccc(-c2cnc(Cl)nc2N2CCOCC2)c1
InChIInChI=1S/C17H16ClN3O3/c18-17-19-11-14(16(20-17)21-6-8-24-9-7-21)13-3-1-2-12(10-13)4-5-15(22)23/h1-5,10-11H,6-9H2,(H,22,23)/p-1/b5-4+
InChIKeyDALQJWDZXUGTPA-SNAWJCMRSA-M
XLogP1.40
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate (CID 86642205) is (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate is O=C([O-])/C=C/c1cccc(-c2cnc(Cl)nc2N2CCOCC2)c1.
What is the InChIKey of (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate?
The InChIKey is DALQJWDZXUGTPA-SNAWJCMRSA-M. The full InChI is InChI=1S/C17H16ClN3O3/c18-17-19-11-14(16(20-17)21-6-8-24-9-7-21)13-3-1-2-12(10-13)4-5-15(22)23/h1-5,10-11H,6-9H2,(H,22,23)/p-1/b5-4+.
What are the key properties of (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate?
(E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate has a molecular weight of 344.78 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 86642205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).