6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H16N4O2S — CID 135944778

IUPAC6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1nc3ccccc3o1)CC2
InChIInChI=1S/C16H16N4O2S/c1-23-16-18-11-6-7-20(8-10(11)15(21)19-16)9-14-17-12-4-2-3-5-13(12)22-14/h2-5H,6-9H2,1H3,(H,18,19,21)
InChIKeyAOYRMNHURWLCCR-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.19
Rot. Bonds3

About 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944778) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944778
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1nc3ccccc3o1)CC2
InChIInChI=1S/C16H16N4O2S/c1-23-16-18-11-6-7-20(8-10(11)15(21)19-16)9-14-17-12-4-2-3-5-13(12)22-14/h2-5H,6-9H2,1H3,(H,18,19,21)
InChIKeyAOYRMNHURWLCCR-UHFFFAOYSA-N
XLogP2.19
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861293
6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944038
6-[(3-fluoro-4-pyridinyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947098
6-[(2,4-dimethylphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917046
6-[(3,4-difluorophenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918304
6-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943020
2-methylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920159
6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942180
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861710
6-[(2-fluoro-6-methoxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917906
2-methylsulfanyl-6-(1,8-naphthyridin-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946138
6-[(3-chloro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918703

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944778) is 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1nc3ccccc3o1)CC2.
What is the InChIKey of 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AOYRMNHURWLCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-23-16-18-11-6-7-20(8-10(11)15(21)19-16)9-14-17-12-4-2-3-5-13(12)22-14/h2-5H,6-9H2,1H3,(H,18,19,21).
What are the key properties of 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 328.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).