2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C16H20N4OS — CID 139672435

IUPAC2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(C)c1ccccc1CSc1nc2c(c(=O)[nH]1)CCNC2
InChIInChI=1S/C16H20N4OS/c1-20(2)14-6-4-3-5-11(14)10-22-16-18-13-9-17-8-7-12(13)15(21)19-16/h3-6,17H,7-10H2,1-2H3,(H,18,19,21)
InChIKeyVJOPRBNZPSUPEC-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.77
Rot. Bonds4

About 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 139672435) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID139672435
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(C)c1ccccc1CSc1nc2c(c(=O)[nH]1)CCNC2
InChIInChI=1S/C16H20N4OS/c1-20(2)14-6-4-3-5-11(14)10-22-16-18-13-9-17-8-7-12(13)15(21)19-16/h3-6,17H,7-10H2,1-2H3,(H,18,19,21)
InChIKeyVJOPRBNZPSUPEC-UHFFFAOYSA-N
XLogP1.77
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 139672435) is 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is CN(C)c1ccccc1CSc1nc2c(c(=O)[nH]1)CCNC2.
What is the InChIKey of 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VJOPRBNZPSUPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-20(2)14-6-4-3-5-11(14)10-22-16-18-13-9-17-8-7-12(13)15(21)19-16/h3-6,17H,7-10H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 316.43 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 139672435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).