6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione

C21H23N3O3S — CID 26844432

IUPAC6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCc1cnc2c(c1SCC(=O)c1ccccc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H23N3O3S/c1-4-5-9-15-12-22-19-17(20(26)24(3)21(27)23(19)2)18(15)28-13-16(25)14-10-7-6-8-11-14/h6-8,10-12H,4-5,9,13H2,1-3H3
InChIKeyBBLRBCMJIDWQDK-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.95
Rot. Bonds7

About 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione

6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 26844432) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID26844432
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCCCc1cnc2c(c1SCC(=O)c1ccccc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H23N3O3S/c1-4-5-9-15-12-22-19-17(20(26)24(3)21(27)23(19)2)18(15)28-13-16(25)14-10-7-6-8-11-14/h6-8,10-12H,4-5,9,13H2,1-3H3
InChIKeyBBLRBCMJIDWQDK-UHFFFAOYSA-N
XLogP2.95
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-butyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 46354940
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 26844378
6-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 7424369
methyl 4-[[2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 26844400
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 44827607
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 26844380
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 26844389
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 22579300
2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide
CID 7424401
N-[(2-chlorophenyl)methyl]-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585405
1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110352
N-(4-acetylphenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585373

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione (CID 26844432) is 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione is CCCCc1cnc2c(c1SCC(=O)c1ccccc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BBLRBCMJIDWQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-4-5-9-15-12-22-19-17(20(26)24(3)21(27)23(19)2)18(15)28-13-16(25)14-10-7-6-8-11-14/h6-8,10-12H,4-5,9,13H2,1-3H3.
What are the key properties of 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione?
6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 397.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 26844432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).