6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H16N4OS — CID 172892369

IUPAC6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2nc(N3CCc4nc[nH]c(=O)c4C3)sc2c1
InChIInChI=1S/C16H16N4OS/c1-9-5-10(2)14-13(6-9)22-16(19-14)20-4-3-12-11(7-20)15(21)18-8-17-12/h5-6,8H,3-4,7H2,1-2H3,(H,17,18,21)
InChIKeyFZSQGQRILDVIRZ-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.56
Rot. Bonds1

About 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 172892369) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID172892369
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2nc(N3CCc4nc[nH]c(=O)c4C3)sc2c1
InChIInChI=1S/C16H16N4OS/c1-9-5-10(2)14-13(6-9)22-16(19-14)20-4-3-12-11(7-20)15(21)18-8-17-12/h5-6,8H,3-4,7H2,1-2H3,(H,17,18,21)
InChIKeyFZSQGQRILDVIRZ-UHFFFAOYSA-N
XLogP2.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 172892369) is 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(C)c2nc(N3CCc4nc[nH]c(=O)c4C3)sc2c1.
What is the InChIKey of 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FZSQGQRILDVIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-9-5-10(2)14-13(6-9)22-16(19-14)20-4-3-12-11(7-20)15(21)18-8-17-12/h5-6,8H,3-4,7H2,1-2H3,(H,17,18,21).
What are the key properties of 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 312.40 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 172892369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).