2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C20H17Cl2N3O3S — CID 135871297

IUPAC2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1
InChIInChI=1S/C20H17Cl2N3O3S/c1-28-14-7-5-12(6-8-14)23-19(27)11-29-20-24-13(10-18(26)25-20)9-15-16(21)3-2-4-17(15)22/h2-8,10H,9,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDZSGSFCTIPZOOS-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.41
Rot. Bonds7

About 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 135871297) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID135871297
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1
InChIInChI=1S/C20H17Cl2N3O3S/c1-28-14-7-5-12(6-8-14)23-19(27)11-29-20-24-13(10-18(26)25-20)9-15-16(21)3-2-4-17(15)22/h2-8,10H,9,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDZSGSFCTIPZOOS-UHFFFAOYSA-N
XLogP4.41
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 135871297) is 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is DZSGSFCTIPZOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c1-28-14-7-5-12(6-8-14)23-19(27)11-29-20-24-13(10-18(26)25-20)9-15-16(21)3-2-4-17(15)22/h2-8,10H,9,11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 450.35 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 135871297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).