5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one

C20H17N5O5S — CID 66563171

IUPAC5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ncc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)cn1
InChIInChI=1S/C20H17N5O5S/c1-29-20-21-10-13(11-22-20)12-2-5-18-17(8-12)25(6-7-30-18)31(27,28)14-3-4-15-16(9-14)24-19(26)23-15/h2-5,8-11H,6-7H2,1H3,(H2,23,24,26)
InChIKeyGNEFTUKSAOQMBL-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.91
Rot. Bonds4

About 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one

5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 66563171) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID66563171
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Name5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ncc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)cn1
InChIInChI=1S/C20H17N5O5S/c1-29-20-21-10-13(11-22-20)12-2-5-18-17(8-12)25(6-7-30-18)31(27,28)14-3-4-15-16(9-14)24-19(26)23-15/h2-5,8-11H,6-7H2,1H3,(H2,23,24,26)
InChIKeyGNEFTUKSAOQMBL-UHFFFAOYSA-N
XLogP1.91
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (CID 66563171) is 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is COc1ncc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)cn1.
What is the InChIKey of 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GNEFTUKSAOQMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c1-29-20-21-10-13(11-22-20)12-2-5-18-17(8-12)25(6-7-30-18)31(27,28)14-3-4-15-16(9-14)24-19(26)23-15/h2-5,8-11H,6-7H2,1H3,(H2,23,24,26).
What are the key properties of 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 439.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 66563171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).