2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide

C21H25N5O3S — CID 55487575

IUPAC2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SC(C(N)=O)c3ccccc3)nc(C(C)C)nc21
InChIInChI=1S/C21H25N5O3S/c1-5-11-26-18-14(20(28)25(4)21(26)29)19(24-17(23-18)12(2)3)30-15(16(22)27)13-9-7-6-8-10-13/h6-10,12,15H,5,11H2,1-4H3,(H2,22,27)
InChIKeyFLIVGGRLJSLLLI-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.34
Rot. Bonds7

About 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide

2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide (PubChem CID 55487575) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide
PubChem CID55487575
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SC(C(N)=O)c3ccccc3)nc(C(C)C)nc21
InChIInChI=1S/C21H25N5O3S/c1-5-11-26-18-14(20(28)25(4)21(26)29)19(24-17(23-18)12(2)3)30-15(16(22)27)13-9-7-6-8-10-13/h6-10,12,15H,5,11H2,1-4H3,(H2,22,27)
InChIKeyFLIVGGRLJSLLLI-UHFFFAOYSA-N
XLogP2.34
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide
CID 46623947
3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 55604277
3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 55401865
6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile
CID 133391658
N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 46821792
5-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 47499886
ethyl 6-[(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46811191
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
CID 4794550
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 16535636
1,3-dimethyl-5-methylsulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110354
(2S)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40810601
6-amino-3-methyl-5-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]-1-propylpyrimidine-2,4-dione
CID 7145291

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide?
The IUPAC name of 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide (CID 55487575) is 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide?
The canonical SMILES for 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide is CCCn1c(=O)n(C)c(=O)c2c(SC(C(N)=O)c3ccccc3)nc(C(C)C)nc21.
What is the InChIKey of 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide?
The InChIKey is FLIVGGRLJSLLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-5-11-26-18-14(20(28)25(4)21(26)29)19(24-17(23-18)12(2)3)30-15(16(22)27)13-9-7-6-8-10-13/h6-10,12,15H,5,11H2,1-4H3,(H2,22,27).
What are the key properties of 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide?
2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide has a molecular weight of 427.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 55487575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).