4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C20H20N4O4S — CID 135427418

IUPAC4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O4S/c1-11-5-14(15(25)9-29-20-22-18(21)7-19(26)23-20)12(2)24(11)8-13-3-4-16-17(6-13)28-10-27-16/h3-7H,8-10H2,1-2H3,(H3,21,22,23,26)
InChIKeyCZIRSEVSHBGBIZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.52
Rot. Bonds6

About 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135427418) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135427418
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O4S/c1-11-5-14(15(25)9-29-20-22-18(21)7-19(26)23-20)12(2)24(11)8-13-3-4-16-17(6-13)28-10-27-16/h3-7H,8-10H2,1-2H3,(H3,21,22,23,26)
InChIKeyCZIRSEVSHBGBIZ-UHFFFAOYSA-N
XLogP2.52
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135427418) is 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is CZIRSEVSHBGBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-11-5-14(15(25)9-29-20-22-18(21)7-19(26)23-20)12(2)24(11)8-13-3-4-16-17(6-13)28-10-27-16/h3-7H,8-10H2,1-2H3,(H3,21,22,23,26).
What are the key properties of 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 412.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135427418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).