3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one

C20H20N4O3S — CID 71190943

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(-c2ccc3c(c2)OCCO3)c(=O)c1Sc1cncc(N(C)C)c1
InChIInChI=1S/C20H20N4O3S/c1-13-19(28-16-8-15(23(2)3)10-21-11-16)20(25)24(12-22-13)14-4-5-17-18(9-14)27-7-6-26-17/h4-5,8-12H,6-7H2,1-3H3
InChIKeyCZWZEPIUHZVOPS-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.92
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one (PubChem CID 71190943) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one
PubChem CID71190943
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(-c2ccc3c(c2)OCCO3)c(=O)c1Sc1cncc(N(C)C)c1
InChIInChI=1S/C20H20N4O3S/c1-13-19(28-16-8-15(23(2)3)10-21-11-16)20(25)24(12-22-13)14-4-5-17-18(9-14)27-7-6-26-17/h4-5,8-12H,6-7H2,1-3H3
InChIKeyCZWZEPIUHZVOPS-UHFFFAOYSA-N
XLogP2.92
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one (CID 71190943) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one is Cc1ncn(-c2ccc3c(c2)OCCO3)c(=O)c1Sc1cncc(N(C)C)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one?
The InChIKey is CZWZEPIUHZVOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-19(28-16-8-15(23(2)3)10-21-11-16)20(25)24(12-22-13)14-4-5-17-18(9-14)27-7-6-26-17/h4-5,8-12H,6-7H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one has a molecular weight of 396.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[5-(dimethylamino)-3-pyridinyl]sulfanyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 71190943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).