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

C20H17N5O4S — CID 123317387

IUPAC5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ncc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)cn1
InChIInChI=1S/C20H17N5O4S/c1-12-21-10-14(11-22-12)13-2-5-19-18(8-13)25(6-7-29-19)30(27,28)15-3-4-16-17(9-15)24-20(26)23-16/h2-5,8-11H,6-7H2,1H3,(H2,23,24,26)
InChIKeyAKOWCDGVNBVOEN-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.21
Rot. Bonds3

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

5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 123317387) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID123317387
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ncc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)cn1
InChIInChI=1S/C20H17N5O4S/c1-12-21-10-14(11-22-12)13-2-5-19-18(8-13)25(6-7-29-19)30(27,28)15-3-4-16-17(9-15)24-20(26)23-16/h2-5,8-11H,6-7H2,1H3,(H2,23,24,26)
InChIKeyAKOWCDGVNBVOEN-UHFFFAOYSA-N
XLogP2.21
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one (CID 123317387) is 5-[[6-(2-methylpyrimidin-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-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is Cc1ncc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc4[nH]c(=O)[nH]c4c2)CCO3)cn1.
What is the InChIKey of 5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is AKOWCDGVNBVOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-12-21-10-14(11-22-12)13-2-5-19-18(8-13)25(6-7-29-19)30(27,28)15-3-4-16-17(9-15)24-20(26)23-16/h2-5,8-11H,6-7H2,1H3,(H2,23,24,26).
What are the key properties of 5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one?
5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 423.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2-methylpyrimidin-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 123317387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).