5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C18H26N4O3S — CID 16520559

IUPAC5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)C(C)(C)C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C18H26N4O3S/c1-10(2)8-22-14-13(16(24)21(7)17(22)25)15(20-11(3)19-14)26-9-12(23)18(4,5)6/h10H,8-9H2,1-7H3
InChIKeyUIJVOXGMAAKWNX-UHFFFAOYSA-N
MW378.50 g/mol
LogP2.16
Rot. Bonds5

About 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16520559) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16520559
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCC(=O)C(C)(C)C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C18H26N4O3S/c1-10(2)8-22-14-13(16(24)21(7)17(22)25)15(20-11(3)19-14)26-9-12(23)18(4,5)6/h10H,8-9H2,1-7H3
InChIKeyUIJVOXGMAAKWNX-UHFFFAOYSA-N
XLogP2.16
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,7-Dimethyl-1-(2-methylpropyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 2524431
7-ethyl-1,3-dimethyl-5-[(2-oxo-2-piperidinoethyl)sulfanyl]pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 7110281
Ethyl 4-(2-((2-ethyl-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetyl)piperazine-1-carboxylate
CID 16194618
5-[2-(Azepan-1-yl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 2524440
Ethyl 4-(2-((2,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetyl)piperazine-1-carboxylate
CID 4092218
5-(butylthio)-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 4120710
5-(cyclopentylthio)-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 5310284
5-[2-(Azepan-1-yl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110282
7-cyclopropyl-1,3-dimethyl-5-((2-morpholino-2-oxoethyl)thio)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 7110383
5-[2-(Azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7158933
N-cyclopentyl-2-[7-(2,2-dimethylpropyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 7158950
1,3-Dimethyl-7-(2-methylpropyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7475824

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16520559) is 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCC(=O)C(C)(C)C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is UIJVOXGMAAKWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-10(2)8-22-14-13(16(24)21(7)17(22)25)15(20-11(3)19-14)26-9-12(23)18(4,5)6/h10H,8-9H2,1-7H3.
What are the key properties of 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 378.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16520559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).