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

C22H18N6O5S — CID 40998173

IUPAC2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C22H18N6O5S/c1-26-19-17(21(30)27(2)22(26)31)20(25-18(24-19)13-7-4-3-5-8-13)34-12-16(29)23-14-9-6-10-15(11-14)28(32)33/h3-11H,12H2,1-2H3,(H,23,29)
InChIKeyCJRVRWNDBIRGSU-UHFFFAOYSA-N
MW478.49 g/mol
LogP2.33
Rot. Bonds6

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

2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 40998173) has the molecular formula C22H18N6O5S and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID40998173
Molecular FormulaC22H18N6O5S
Molecular Weight478.49 g/mol
Exact Mass478.11
IUPAC Name2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C22H18N6O5S/c1-26-19-17(21(30)27(2)22(26)31)20(25-18(24-19)13-7-4-3-5-8-13)34-12-16(29)23-14-9-6-10-15(11-14)28(32)33/h3-11H,12H2,1-2H3,(H,23,29)
InChIKeyCJRVRWNDBIRGSU-UHFFFAOYSA-N
XLogP2.33
TPSA142.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998217
N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998218
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 40998215
N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134201
1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864824
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 22581331
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18561741
N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 4682265
5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110414
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42150333

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide (CID 40998173) is 2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide is Cn1c(=O)c2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc(-c3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is CJRVRWNDBIRGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O5S/c1-26-19-17(21(30)27(2)22(26)31)20(25-18(24-19)13-7-4-3-5-8-13)34-12-16(29)23-14-9-6-10-15(11-14)28(32)33/h3-11H,12H2,1-2H3,(H,23,29).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 478.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 40998173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).