6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

C12H16N3O2S+ — CID 73452542

IUPAC6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
SMILESCCC1=C(SC)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C12H16N3O2S/c1-5-7-6-13-10-8(9(7)18-4)11(16)15(3)12(17)14(10)2/h6,8H,5H2,1-4H3/q+1
InChIKeyCVTUTMQZJOSYAZ-UHFFFAOYSA-N
MW266.35 g/mol
LogP1.35
Rot. Bonds2

About 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione (PubChem CID 73452542) has the molecular formula C12H16N3O2S+ and a molecular weight of 266.35 g/mol. Its IUPAC name is 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
PubChem CID73452542
Molecular FormulaC12H16N3O2S+
Molecular Weight266.35 g/mol
Exact Mass266.10
IUPAC Name6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
SMILESCCC1=C(SC)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C12H16N3O2S/c1-5-7-6-13-10-8(9(7)18-4)11(16)15(3)12(17)14(10)2/h6,8H,5H2,1-4H3/q+1
InChIKeyCVTUTMQZJOSYAZ-UHFFFAOYSA-N
XLogP1.35
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The IUPAC name of 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione (CID 73452542) is 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione is CCC1=C(SC)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1.
What is the InChIKey of 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The InChIKey is CVTUTMQZJOSYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3O2S/c1-5-7-6-13-10-8(9(7)18-4)11(16)15(3)12(17)14(10)2/h6,8H,5H2,1-4H3/q+1.
What are the key properties of 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 266.35 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 73452542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).