5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

C21H26N3O4S+ — CID 73452605

IUPAC5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
SMILESCCCC1=C(SCc2cc(OC)cc(OC)c2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C21H26N3O4S/c1-6-7-14-11-22-19-17(20(25)24(3)21(26)23(19)2)18(14)29-12-13-8-15(27-4)10-16(9-13)28-5/h8-11,17H,6-7,12H2,1-5H3/q+1
InChIKeyAHSQKXGUBQJFFK-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.32
Rot. Bonds7

About 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione (PubChem CID 73452605) has the molecular formula C21H26N3O4S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
PubChem CID73452605
Molecular FormulaC21H26N3O4S+
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
SMILESCCCC1=C(SCc2cc(OC)cc(OC)c2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C21H26N3O4S/c1-6-7-14-11-22-19-17(20(25)24(3)21(26)23(19)2)18(14)29-12-13-8-15(27-4)10-16(9-13)28-5/h8-11,17H,6-7,12H2,1-5H3/q+1
InChIKeyAHSQKXGUBQJFFK-UHFFFAOYSA-N
XLogP3.32
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione (CID 73452605) is 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione is CCCC1=C(SCc2cc(OC)cc(OC)c2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The InChIKey is AHSQKXGUBQJFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N3O4S/c1-6-7-14-11-22-19-17(20(25)24(3)21(26)23(19)2)18(14)29-12-13-8-15(27-4)10-16(9-13)28-5/h8-11,17H,6-7,12H2,1-5H3/q+1.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 416.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-dimethyl-6-propyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 73452605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).