8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

C19H17N3O3S — CID 506485

IUPAC8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESCc1ccc2c(c1)Sc1c(c(=O)[nH]c(=O)n1COCc1ccccc1)N2
InChIInChI=1S/C19H17N3O3S/c1-12-7-8-14-15(9-12)26-18-16(20-14)17(23)21-19(24)22(18)11-25-10-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,21,23,24)
InChIKeyVRBFRJYFZDLFQC-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.23
Rot. Bonds4

About 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (PubChem CID 506485) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.

Molecular Properties

Compound Name8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
PubChem CID506485
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
SMILESCc1ccc2c(c1)Sc1c(c(=O)[nH]c(=O)n1COCc1ccccc1)N2
InChIInChI=1S/C19H17N3O3S/c1-12-7-8-14-15(9-12)26-18-16(20-14)17(23)21-19(24)22(18)11-25-10-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,21,23,24)
InChIKeyVRBFRJYFZDLFQC-UHFFFAOYSA-N
XLogP3.23
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The IUPAC name of 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione (CID 506485) is 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione.
What is the SMILES notation for 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The canonical SMILES for 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is Cc1ccc2c(c1)Sc1c(c(=O)[nH]c(=O)n1COCc1ccccc1)N2.
What is the InChIKey of 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
The InChIKey is VRBFRJYFZDLFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-7-8-14-15(9-12)26-18-16(20-14)17(23)21-19(24)22(18)11-25-10-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,21,23,24).
What are the key properties of 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione?
8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione has a molecular weight of 367.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione is sourced from PubChem (CID 506485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).