N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C20H16ClN3O4S — CID 135952725

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClN3O4S/c21-13-3-1-2-12(6-13)10-29-20-23-15(9-19(26)24-20)8-18(25)22-14-4-5-16-17(7-14)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,25)(H,23,24,26)
InChIKeyXAJXZQDEPFRPDY-UHFFFAOYSA-N
MW429.89 g/mol
LogP3.63
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 135952725) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID135952725
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClN3O4S/c21-13-3-1-2-12(6-13)10-29-20-23-15(9-19(26)24-20)8-18(25)22-14-4-5-16-17(7-14)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,25)(H,23,24,26)
InChIKeyXAJXZQDEPFRPDY-UHFFFAOYSA-N
XLogP3.63
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 135952725) is N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is XAJXZQDEPFRPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c21-13-3-1-2-12(6-13)10-29-20-23-15(9-19(26)24-20)8-18(25)22-14-4-5-16-17(7-14)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,25)(H,23,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 429.89 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 135952725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).