4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

C23H23Cl2N3OS — CID 135797263

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc(N(C)C)cc2)[nH]c1=O
InChIInChI=1S/C23H23Cl2N3OS/c1-15-21(14-18-19(24)7-4-8-20(18)25)26-23(27-22(15)29)30-13-5-6-16-9-11-17(12-10-16)28(2)3/h4-12H,13-14H2,1-3H3,(H,26,27,29)/b6-5+
InChIKeySVBYMERPPVSVNC-AATRIKPKSA-N
MW460.43 g/mol
LogP5.85
Rot. Bonds7

About 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135797263) has the molecular formula C23H23Cl2N3OS and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135797263
Molecular FormulaC23H23Cl2N3OS
Molecular Weight460.43 g/mol
Exact Mass459.09
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc(N(C)C)cc2)[nH]c1=O
InChIInChI=1S/C23H23Cl2N3OS/c1-15-21(14-18-19(24)7-4-8-20(18)25)26-23(27-22(15)29)30-13-5-6-16-9-11-17(12-10-16)28(2)3/h4-12H,13-14H2,1-3H3,(H,26,27,29)/b6-5+
InChIKeySVBYMERPPVSVNC-AATRIKPKSA-N
XLogP5.85
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135433174
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-6-propyl-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546918
(5E)-2-[(2-chlorophenyl)amino]-5-[4-(dimethylamino)benzylidene]-1,3-thiazol-4(5H)-one
CID 135442979
2-[(4-Nitrophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871149
2-[(3,4-Difluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871151
2-[(4-Bromophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871208
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871298
2-[(4-Methylphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871300
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871316
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402787
5-(2,6-Dichlorobenzylidene)-3-(3,4-dimethylphenyl)-2-[(3,4-dimethylphenyl)imino]-1,3-thiazolidin-4-one
CID 1743294
2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135465412

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135797263) is 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc(N(C)C)cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is SVBYMERPPVSVNC-AATRIKPKSA-N. The full InChI is InChI=1S/C23H23Cl2N3OS/c1-15-21(14-18-19(24)7-4-8-20(18)25)26-23(27-22(15)29)30-13-5-6-16-9-11-17(12-10-16)28(2)3/h4-12H,13-14H2,1-3H3,(H,26,27,29)/b6-5+.
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 460.43 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).