5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one

C20H18Cl2N2O3S — CID 141462070

IUPAC5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c2Cl)cc1OC
InChIInChI=1S/C20H18Cl2N2O3S/c1-26-16-7-6-12(10-17(16)27-2)9-15-18(22)19(25)24-20(23-15)28-11-13-4-3-5-14(21)8-13/h3-8,10H,9,11H2,1-2H3,(H,23,24,25)
InChIKeyRCXQBBFLEKPZGE-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.98
Rot. Bonds7

About 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one

5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 141462070) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID141462070
Molecular FormulaC20H18Cl2N2O3S
Molecular Weight437.35 g/mol
Exact Mass436.04
IUPAC Name5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c2Cl)cc1OC
InChIInChI=1S/C20H18Cl2N2O3S/c1-26-16-7-6-12(10-17(16)27-2)9-15-18(22)19(25)24-20(23-15)28-11-13-4-3-5-14(21)8-13/h3-8,10H,9,11H2,1-2H3,(H,23,24,25)
InChIKeyRCXQBBFLEKPZGE-UHFFFAOYSA-N
XLogP4.98
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462087
4-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462139
4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 141462116
4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135620788
4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462072
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
2-[(3-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683810
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871381
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751975
4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 141462115

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 141462070) is 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1ccc(Cc2nc(SCc3cccc(Cl)c3)[nH]c(=O)c2Cl)cc1OC.
What is the InChIKey of 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is RCXQBBFLEKPZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c1-26-16-7-6-12(10-17(16)27-2)9-15-18(22)19(25)24-20(23-15)28-11-13-4-3-5-14(21)8-13/h3-8,10H,9,11H2,1-2H3,(H,23,24,25).
What are the key properties of 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 437.35 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 141462070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).