N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C20H19N3O4S — CID 135410958

IUPACN-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1OC
InChIInChI=1S/C20H19N3O4S/c1-26-16-9-8-14(10-17(16)27-2)21-19(25)12-28-20-22-15(11-18(24)23-20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyKIFWJAVYYRTXDP-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.18
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135410958) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135410958
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1OC
InChIInChI=1S/C20H19N3O4S/c1-26-16-9-8-14(10-17(16)27-2)21-19(25)12-28-20-22-15(11-18(24)23-20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyKIFWJAVYYRTXDP-UHFFFAOYSA-N
XLogP3.18
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135410958) is N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is KIFWJAVYYRTXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-26-16-9-8-14(10-17(16)27-2)21-19(25)12-28-20-22-15(11-18(24)23-20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135410958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).