4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H15Cl2FN4O3 — CID 133292458

IUPAC4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCOC(c3cc(F)c(Cl)cc3Cl)C2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H15Cl2FN4O3/c1-22-15(10(7-21)16(25)23(2)17(22)26)24-3-4-27-14(8-24)9-5-13(20)12(19)6-11(9)18/h5-6,14H,3-4,8H2,1-2H3
InChIKeyACBURGRTLCBNLW-UHFFFAOYSA-N
MW413.24 g/mol
LogP1.98
Rot. Bonds2

About 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133292458) has the molecular formula C17H15Cl2FN4O3 and a molecular weight of 413.24 g/mol. Its IUPAC name is 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133292458
Molecular FormulaC17H15Cl2FN4O3
Molecular Weight413.24 g/mol
Exact Mass412.05
IUPAC Name4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCOC(c3cc(F)c(Cl)cc3Cl)C2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H15Cl2FN4O3/c1-22-15(10(7-21)16(25)23(2)17(22)26)24-3-4-27-14(8-24)9-5-13(20)12(19)6-11(9)18/h5-6,14H,3-4,8H2,1-2H3
InChIKeyACBURGRTLCBNLW-UHFFFAOYSA-N
XLogP1.98
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133292458) is 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N2CCOC(c3cc(F)c(Cl)cc3Cl)C2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is ACBURGRTLCBNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O3/c1-22-15(10(7-21)16(25)23(2)17(22)26)24-3-4-27-14(8-24)9-5-13(20)12(19)6-11(9)18/h5-6,14H,3-4,8H2,1-2H3.
What are the key properties of 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 413.24 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133292458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).