N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide

C40H30BrCl4N9O6 — CID 160698941

IUPACN-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C14H12ClN3O2.C13H9BrClN3O2.C13H9Cl2N3O2/c1-3-12(19)17-10-5-4-6-11(7-10)20-13-9(2)8-16-14(15)18-13;2*1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(14)7-16-13(15)18-12/h3-8H,1H2,2H3,(H,17,19);2*2-7H,1H2,(H,17,19)
InChIKeyRQIZHXOLDPKEDV-UHFFFAOYSA-N
MW954.45 g/mol
LogP10.86
Rot. Bonds12

About N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide

N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide (PubChem CID 160698941) has the molecular formula C40H30BrCl4N9O6 and a molecular weight of 954.45 g/mol. Its IUPAC name is N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide
PubChem CID160698941
Molecular FormulaC40H30BrCl4N9O6
Molecular Weight954.45 g/mol
Exact Mass951.03
IUPAC NameN-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C14H12ClN3O2.C13H9BrClN3O2.C13H9Cl2N3O2/c1-3-12(19)17-10-5-4-6-11(7-10)20-13-9(2)8-16-14(15)18-13;2*1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(14)7-16-13(15)18-12/h3-8H,1H2,2H3,(H,17,19);2*2-7H,1H2,(H,17,19)
InChIKeyRQIZHXOLDPKEDV-UHFFFAOYSA-N
XLogP10.86
TPSA192.33 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.45
LogP ≤ 510.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide (CID 160698941) is N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Cl)c1.
What is the InChIKey of N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The InChIKey is RQIZHXOLDPKEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2.C13H9BrClN3O2.C13H9Cl2N3O2/c1-3-12(19)17-10-5-4-6-11(7-10)20-13-9(2)8-16-14(15)18-13;2*1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(14)7-16-13(15)18-12/h3-8H,1H2,2H3,(H,17,19);2*2-7H,1H2,(H,17,19).
What are the key properties of N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide?
N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide has a molecular weight of 954.45 g/mol, XLogP of 10.86, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2-chloro-5-methylpyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 160698941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).