2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide

C20H21FN6O5S — CID 16959220

IUPAC2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C20H21FN6O5S/c1-20(2,3)18-23-15-14(17(29)26(5)19(30)25(15)4)16(24-18)33-9-13(28)22-10-6-7-11(21)12(8-10)27(31)32/h6-8H,9H2,1-5H3,(H,22,28)
InChIKeyYFEWUVLFANGKEA-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.10
Rot. Bonds5

About 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide

2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 16959220) has the molecular formula C20H21FN6O5S and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID16959220
Molecular FormulaC20H21FN6O5S
Molecular Weight476.49 g/mol
Exact Mass476.13
IUPAC Name2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nc(C(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C20H21FN6O5S/c1-20(2,3)18-23-15-14(17(29)26(5)19(30)25(15)4)16(24-18)33-9-13(28)22-10-6-7-11(21)12(8-10)27(31)32/h6-8H,9H2,1-5H3,(H,22,28)
InChIKeyYFEWUVLFANGKEA-UHFFFAOYSA-N
XLogP2.10
TPSA142.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.10
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

2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 16544559
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 24571260
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16544616
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 16578803
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 16544582
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16544474
N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998218
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
CID 4794550
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 40998173
N-(3-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40998217
N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide
CID 16544490
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide (CID 16959220) is 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide is Cn1c(=O)c2c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nc(C(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is YFEWUVLFANGKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O5S/c1-20(2,3)18-23-15-14(17(29)26(5)19(30)25(15)4)16(24-18)33-9-13(28)22-10-6-7-11(21)12(8-10)27(31)32/h6-8H,9H2,1-5H3,(H,22,28).
What are the key properties of 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 476.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 16959220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).