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

C22H26N6O4S — CID 46623947

IUPAC2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC(=O)Nc3ccccc3)nc(C(C)C)nc21
InChIInChI=1S/C22H26N6O4S/c1-5-11-28-18-16(20(30)27(4)22(28)32)19(26-17(25-18)13(2)3)33-12-15(29)24-21(31)23-14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H2,23,24,29,31)
InChIKeyRJIMXJDEIRDNKX-UHFFFAOYSA-N
MW470.56 g/mol
LogP2.46
Rot. Bonds7

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

2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide (PubChem CID 46623947) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 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-N-(phenylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide
PubChem CID46623947
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC(=O)Nc3ccccc3)nc(C(C)C)nc21
InChIInChI=1S/C22H26N6O4S/c1-5-11-28-18-16(20(30)27(4)22(28)32)19(26-17(25-18)13(2)3)33-12-15(29)24-21(31)23-14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H2,23,24,29,31)
InChIKeyRJIMXJDEIRDNKX-UHFFFAOYSA-N
XLogP2.46
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
CID 4794550
2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide
CID 55487575
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
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
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-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
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
N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4786772
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-hexyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-methylacetamide
CID 7971999
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 4826478

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-N-(phenylcarbamoyl)acetamide?
The IUPAC name of 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide (CID 46623947) is 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide.
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-N-(phenylcarbamoyl)acetamide?
The canonical SMILES for 2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide is CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC(=O)Nc3ccccc3)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-N-(phenylcarbamoyl)acetamide?
The InChIKey is RJIMXJDEIRDNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-5-11-28-18-16(20(30)27(4)22(28)32)19(26-17(25-18)13(2)3)33-12-15(29)24-21(31)23-14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H2,23,24,29,31).
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-N-(phenylcarbamoyl)acetamide?
2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide has a molecular weight of 470.56 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-N-(phenylcarbamoyl)acetamide is sourced from PubChem (CID 46623947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).