6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one

C24H25ClF2IN3O — CID 130205473

IUPAC6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one
SMILESCN(C)Cc1cccc(Cn2c(CCCC(F)(F)I)nc(-c3ccc(Cl)cc3)cc2=O)c1
InChIInChI=1S/C24H25ClF2IN3O/c1-30(2)15-17-5-3-6-18(13-17)16-31-22(7-4-12-24(26,27)28)29-21(14-23(31)32)19-8-10-20(25)11-9-19/h3,5-6,8-11,13-14H,4,7,12,15-16H2,1-2H3
InChIKeyNYZBETKWMNRXNG-UHFFFAOYSA-N
MW571.84 g/mol
LogP6.02
Rot. Bonds9

About 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one

6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 130205473) has the molecular formula C24H25ClF2IN3O and a molecular weight of 571.84 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one
PubChem CID130205473
Molecular FormulaC24H25ClF2IN3O
Molecular Weight571.84 g/mol
Exact Mass571.07
IUPAC Name6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one
SMILESCN(C)Cc1cccc(Cn2c(CCCC(F)(F)I)nc(-c3ccc(Cl)cc3)cc2=O)c1
InChIInChI=1S/C24H25ClF2IN3O/c1-30(2)15-17-5-3-6-18(13-17)16-31-22(7-4-12-24(26,27)28)29-21(14-23(31)32)19-8-10-20(25)11-9-19/h3,5-6,8-11,13-14H,4,7,12,15-16H2,1-2H3
InChIKeyNYZBETKWMNRXNG-UHFFFAOYSA-N
XLogP6.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.84
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one (CID 130205473) is 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one is CN(C)Cc1cccc(Cn2c(CCCC(F)(F)I)nc(-c3ccc(Cl)cc3)cc2=O)c1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is NYZBETKWMNRXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2IN3O/c1-30(2)15-17-5-3-6-18(13-17)16-31-22(7-4-12-24(26,27)28)29-21(14-23(31)32)19-8-10-20(25)11-9-19/h3,5-6,8-11,13-14H,4,7,12,15-16H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one?
6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 571.84 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 130205473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).