2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide

C20H14N4O4S — CID 135514872

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C20H14N4O4S/c21-14-8-15(25)24-20(23-14)29-9-16(26)22-13-7-3-6-12-17(13)19(28)11-5-2-1-4-10(11)18(12)27/h1-8H,9H2,(H,22,26)(H3,21,23,24,25)
InChIKeyOUXVEGYHMLSBLI-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.86
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide (PubChem CID 135514872) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
PubChem CID135514872
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C20H14N4O4S/c21-14-8-15(25)24-20(23-14)29-9-16(26)22-13-7-3-6-12-17(13)19(28)11-5-2-1-4-10(11)18(12)27/h1-8H,9H2,(H,22,26)(H3,21,23,24,25)
InChIKeyOUXVEGYHMLSBLI-UHFFFAOYSA-N
XLogP1.86
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 135990099
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 135574679
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide
CID 135516370
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 135458586
N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6415404
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 135625140
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097
N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4137000
ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 135703502

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide (CID 135514872) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The InChIKey is OUXVEGYHMLSBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S/c21-14-8-15(25)24-20(23-14)29-9-16(26)22-13-7-3-6-12-17(13)19(28)11-5-2-1-4-10(11)18(12)27/h1-8H,9H2,(H,22,26)(H3,21,23,24,25).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide has a molecular weight of 406.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide is sourced from PubChem (CID 135514872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).