2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C21H22N6O6S — CID 42150333

IUPAC2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)NC[C@@H]3CCCO3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O
InChIInChI=1S/C21H22N6O6S/c1-25-18-16(20(29)26(2)21(25)30)19(34-11-15(28)22-10-14-4-3-9-33-14)24-17(23-18)12-5-7-13(8-6-12)27(31)32/h5-8,14H,3-4,9-11H2,1-2H3,(H,22,28)/t14-/m0/s1
InChIKeyJSFCDSZXRWMPPS-AWEZNQCLSA-N
MW486.51 g/mol
LogP0.99
Rot. Bonds7

About 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 42150333) has the molecular formula C21H22N6O6S and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID42150333
Molecular FormulaC21H22N6O6S
Molecular Weight486.51 g/mol
Exact Mass486.13
IUPAC Name2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)NC[C@@H]3CCCO3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O
InChIInChI=1S/C21H22N6O6S/c1-25-18-16(20(29)26(2)21(25)30)19(34-11-15(28)22-10-14-4-3-9-33-14)24-17(23-18)12-5-7-13(8-6-12)27(31)32/h5-8,14H,3-4,9-11H2,1-2H3,(H,22,28)/t14-/m0/s1
InChIKeyJSFCDSZXRWMPPS-AWEZNQCLSA-N
XLogP0.99
TPSA151.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2-[7-(4-ethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40863111
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 18561744
2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 43935887
2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40774732
N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998218
5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110441
1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110444
2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4286075
N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827563
2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 46253776
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 40998173
2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92869820

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 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) is 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cn1c(=O)c2c(SCC(=O)NC[C@@H]3CCCO3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O.
What is the InChIKey of 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is JSFCDSZXRWMPPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N6O6S/c1-25-18-16(20(29)26(2)21(25)30)19(34-11-15(28)22-10-14-4-3-9-33-14)24-17(23-18)12-5-7-13(8-6-12)27(31)32/h5-8,14H,3-4,9-11H2,1-2H3,(H,22,28)/t14-/m0/s1.
What are the key properties of 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 486.51 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 42150333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).