3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C16H20N4O4S — CID 129002670

IUPAC3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cccc(Cn2cnc3c(c2=O)CCN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C16H20N4O4S/c1-3-24-15-6-4-5-12(18-15)9-19-11-17-14-10-20(25(2,22)23)8-7-13(14)16(19)21/h4-6,11H,3,7-10H2,1-2H3
InChIKeyMQPDXDLHGUYBRC-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.40
Rot. Bonds5

About 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 129002670) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID129002670
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cccc(Cn2cnc3c(c2=O)CCN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C16H20N4O4S/c1-3-24-15-6-4-5-12(18-15)9-19-11-17-14-10-20(25(2,22)23)8-7-13(14)16(19)21/h4-6,11H,3,7-10H2,1-2H3
InChIKeyMQPDXDLHGUYBRC-UHFFFAOYSA-N
XLogP0.40
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 129002670) is 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CCOc1cccc(Cn2cnc3c(c2=O)CCN(S(C)(=O)=O)C3)n1.
What is the InChIKey of 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MQPDXDLHGUYBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-3-24-15-6-4-5-12(18-15)9-19-11-17-14-10-20(25(2,22)23)8-7-13(14)16(19)21/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 364.43 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-2-pyridinyl)methyl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 129002670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).