N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C19H13Cl3FN3O2S — CID 135871314

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H13Cl3FN3O2S/c20-13-2-1-3-14(21)12(13)6-11-8-17(27)26-19(25-11)29-9-18(28)24-10-4-5-16(23)15(22)7-10/h1-5,7-8H,6,9H2,(H,24,28)(H,25,26,27)
InChIKeyLKYUJIRANNRPCP-UHFFFAOYSA-N
MW472.76 g/mol
LogP5.19
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135871314) has the molecular formula C19H13Cl3FN3O2S and a molecular weight of 472.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135871314
Molecular FormulaC19H13Cl3FN3O2S
Molecular Weight472.76 g/mol
Exact Mass470.98
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H13Cl3FN3O2S/c20-13-2-1-3-14(21)12(13)6-11-8-17(27)26-19(25-11)29-9-18(28)24-10-4-5-16(23)15(22)7-10/h1-5,7-8H,6,9H2,(H,24,28)(H,25,26,27)
InChIKeyLKYUJIRANNRPCP-UHFFFAOYSA-N
XLogP5.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135871314) is N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is LKYUJIRANNRPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3FN3O2S/c20-13-2-1-3-14(21)12(13)6-11-8-17(27)26-19(25-11)29-9-18(28)24-10-4-5-16(23)15(22)7-10/h1-5,7-8H,6,9H2,(H,24,28)(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 472.76 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135871314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).