1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione

C20H23N3O2S — CID 78482457

IUPAC1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN1C(=O)C2C(SCc3cccc4ccccc34)CCNC2N(C)C1=O
InChIInChI=1S/C20H23N3O2S/c1-22-18-17(19(24)23(2)20(22)25)16(10-11-21-18)26-12-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,16-18,21H,10-12H2,1-2H3
InChIKeyJPQWUTBTLPWHJX-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.90
Rot. Bonds3

About 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione

1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 78482457) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID78482457
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN1C(=O)C2C(SCc3cccc4ccccc34)CCNC2N(C)C1=O
InChIInChI=1S/C20H23N3O2S/c1-22-18-17(19(24)23(2)20(22)25)16(10-11-21-18)26-12-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,16-18,21H,10-12H2,1-2H3
InChIKeyJPQWUTBTLPWHJX-UHFFFAOYSA-N
XLogP2.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione (CID 78482457) is 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is CN1C(=O)C2C(SCc3cccc4ccccc34)CCNC2N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JPQWUTBTLPWHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-22-18-17(19(24)23(2)20(22)25)16(10-11-21-18)26-12-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,16-18,21H,10-12H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 369.49 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78482457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).