7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C17H19N3O4S — CID 24930562

IUPAC7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCS(=O)(=O)c1ncc2c(n1)CN(Cc1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C17H19N3O4S/c1-25(21,22)17-18-9-13-4-5-20(11-14(13)19-17)10-12-2-3-15-16(8-12)24-7-6-23-15/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyGUJHDTFIARIYMI-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.21
Rot. Bonds3

About 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 24930562) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID24930562
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCS(=O)(=O)c1ncc2c(n1)CN(Cc1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C17H19N3O4S/c1-25(21,22)17-18-9-13-4-5-20(11-14(13)19-17)10-12-2-3-15-16(8-12)24-7-6-23-15/h2-3,8-9H,4-7,10-11H2,1H3
InChIKeyGUJHDTFIARIYMI-UHFFFAOYSA-N
XLogP1.21
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930646
7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930578
6-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930089
3-[(2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]-5-phenyl-1,2-oxazole
CID 24931129
N,N-dimethyl-5-[(2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyridin-2-amine
CID 24917716
7-(ethoxymethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930499
2-methylsulfonyl-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908837
6-[(5-methyl-3-pyridinyl)methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917695
2-methylsulfonyl-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915302
6-[[6-(3,5-dibromophenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914462
6-[[6-(4-methylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914168
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960493

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 24930562) is 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CS(=O)(=O)c1ncc2c(n1)CN(Cc1ccc3c(c1)OCCO3)CC2.
What is the InChIKey of 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is GUJHDTFIARIYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-25(21,22)17-18-9-13-4-5-20(11-14(13)19-17)10-12-2-3-15-16(8-12)24-7-6-23-15/h2-3,8-9H,4-7,10-11H2,1H3.
What are the key properties of 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 361.42 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 24930562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).