2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide

C21H25N5O3S — CID 16814122

IUPAC2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
SMILESCCCc1nc(SCC(=O)Nc2cccc(C)c2C)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H25N5O3S/c1-6-8-15-23-18-17(20(28)26(5)21(29)25(18)4)19(24-15)30-11-16(27)22-14-10-7-9-12(2)13(14)3/h7,9-10H,6,8,11H2,1-5H3,(H,22,27)
InChIKeyYJEXTZWDEGUNPP-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.33
Rot. Bonds6

About 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide

2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide (PubChem CID 16814122) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
PubChem CID16814122
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
SMILESCCCc1nc(SCC(=O)Nc2cccc(C)c2C)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C21H25N5O3S/c1-6-8-15-23-18-17(20(28)26(5)21(29)25(18)4)19(24-15)30-11-16(27)22-14-10-7-9-12(2)13(14)3/h7,9-10H,6,8,11H2,1-5H3,(H,22,27)
InChIKeyYJEXTZWDEGUNPP-UHFFFAOYSA-N
XLogP2.33
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 5310094
N-(3-chloro-4-methylphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 16814131
methyl 4-[[2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
CID 40998040
1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110352
2-(6-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 26844378
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 5310098
N-cyclopentyl-2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 7158922
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294
N-(2-fluorophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3367147
N-(2-methoxyphenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4231131
2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 26844466

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide (CID 16814122) is 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide is CCCc1nc(SCC(=O)Nc2cccc(C)c2C)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is YJEXTZWDEGUNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-6-8-15-23-18-17(20(28)26(5)21(29)25(18)4)19(24-15)30-11-16(27)22-14-10-7-9-12(2)13(14)3/h7,9-10H,6,8,11H2,1-5H3,(H,22,27).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide?
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 427.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 16814122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).