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

C17H18N4OS — CID 171997932

IUPAC6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(c1nc3c(C)c(C)ccc3s1)CC2
InChIInChI=1S/C17H18N4OS/c1-9-4-5-14-15(10(9)2)20-17(23-14)21-7-6-13-12(8-21)16(22)19-11(3)18-13/h4-5H,6-8H2,1-3H3,(H,18,19,22)
InChIKeySXWQUOWOMXIFPI-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.87
Rot. Bonds1

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

6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 171997932) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID171997932
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(c1nc3c(C)c(C)ccc3s1)CC2
InChIInChI=1S/C17H18N4OS/c1-9-4-5-14-15(10(9)2)20-17(23-14)21-7-6-13-12(8-21)16(22)19-11(3)18-13/h4-5H,6-8H2,1-3H3,(H,18,19,22)
InChIKeySXWQUOWOMXIFPI-UHFFFAOYSA-N
XLogP2.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 171996351
6-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 172892369
6-(4-methoxypyrimidin-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 171995481
6-[(2,5-dimethylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917207
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole
CID 16941475
2-methyl-6-(7H-purin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 171999143
6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 172882049
2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861454
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7577696
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7577711
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 146078030
2-(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 172891354

Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 171997932) is 6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(c1nc3c(C)c(C)ccc3s1)CC2.
What is the InChIKey of 6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SXWQUOWOMXIFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-9-4-5-14-15(10(9)2)20-17(23-14)21-7-6-13-12(8-21)16(22)19-11(3)18-13/h4-5H,6-8H2,1-3H3,(H,18,19,22).
What are the key properties of 6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 326.43 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 171997932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).