2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide

C19H18N4O3S — CID 138743160

IUPAC2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)c1cc(N2Cc3ccccc3S2(=O)=O)nc(Oc2cccnc2)n1
InChIInChI=1S/C19H18N4O3S/c1-13(2)16-10-18(22-19(21-16)26-15-7-5-9-20-11-15)23-12-14-6-3-4-8-17(14)27(23,24)25/h3-11,13H,12H2,1-2H3
InChIKeyMNXGFUDQLCKLOX-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.50
Rot. Bonds4

About 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide

2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 138743160) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID138743160
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)c1cc(N2Cc3ccccc3S2(=O)=O)nc(Oc2cccnc2)n1
InChIInChI=1S/C19H18N4O3S/c1-13(2)16-10-18(22-19(21-16)26-15-7-5-9-20-11-15)23-12-14-6-3-4-8-17(14)27(23,24)25/h3-11,13H,12H2,1-2H3
InChIKeyMNXGFUDQLCKLOX-UHFFFAOYSA-N
XLogP3.50
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide (CID 138743160) is 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide is CC(C)c1cc(N2Cc3ccccc3S2(=O)=O)nc(Oc2cccnc2)n1.
What is the InChIKey of 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is MNXGFUDQLCKLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13(2)16-10-18(22-19(21-16)26-15-7-5-9-20-11-15)23-12-14-6-3-4-8-17(14)27(23,24)25/h3-11,13H,12H2,1-2H3.
What are the key properties of 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide?
2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 382.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propan-2-yl-2-pyridin-3-yloxypyrimidin-4-yl)-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 138743160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).