methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate

C23H22F2N4O4S — CID 155031835

IUPACmethyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate
SMILESC=C(NS(=O)(=O)c1ccc(F)cc1F)/C(=N/C=C(\CC)c1cn2c(=O)ccnc2cc1C)OC
InChIInChI=1S/C23H22F2N4O4S/c1-5-16(18-13-29-21(10-14(18)2)26-9-8-22(29)30)12-27-23(33-4)15(3)28-34(31,32)20-7-6-17(24)11-19(20)25/h6-13,28H,3,5H2,1-2,4H3/b16-12+,27-23-
InChIKeyDAONFSIFZJBQTC-CYJNVMDVSA-N
MW488.52 g/mol
LogP3.57
Rot. Bonds7

About methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate

methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate (PubChem CID 155031835) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate.

Molecular Properties

Compound Namemethyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate
PubChem CID155031835
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Namemethyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate
SMILESC=C(NS(=O)(=O)c1ccc(F)cc1F)/C(=N/C=C(\CC)c1cn2c(=O)ccnc2cc1C)OC
InChIInChI=1S/C23H22F2N4O4S/c1-5-16(18-13-29-21(10-14(18)2)26-9-8-22(29)30)12-27-23(33-4)15(3)28-34(31,32)20-7-6-17(24)11-19(20)25/h6-13,28H,3,5H2,1-2,4H3/b16-12+,27-23-
InChIKeyDAONFSIFZJBQTC-CYJNVMDVSA-N
XLogP3.57
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate?
The IUPAC name of methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate (CID 155031835) is methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate.
What is the SMILES notation for methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate?
The canonical SMILES for methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate is C=C(NS(=O)(=O)c1ccc(F)cc1F)/C(=N/C=C(\CC)c1cn2c(=O)ccnc2cc1C)OC.
What is the InChIKey of methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate?
The InChIKey is DAONFSIFZJBQTC-CYJNVMDVSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-5-16(18-13-29-21(10-14(18)2)26-9-8-22(29)30)12-27-23(33-4)15(3)28-34(31,32)20-7-6-17(24)11-19(20)25/h6-13,28H,3,5H2,1-2,4H3/b16-12+,27-23-.
What are the key properties of methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate?
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate has a molecular weight of 488.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate is sourced from PubChem (CID 155031835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).