[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

C22H14N4O7 — CID 55567783

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)Nc1ncccn1
InChIInChI=1S/C22H14N4O7/c1-11(20(29)25-22-23-9-4-10-24-22)33-21(30)15-8-7-14-16(17(15)26(31)32)19(28)13-6-3-2-5-12(13)18(14)27/h2-11H,1H3,(H,23,24,25,29)
InChIKeyDYOCWBZWDHGYQA-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.34
Rot. Bonds5

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55567783) has the molecular formula C22H14N4O7 and a molecular weight of 446.38 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID55567783
Molecular FormulaC22H14N4O7
Molecular Weight446.38 g/mol
Exact Mass446.09
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)Nc1ncccn1
InChIInChI=1S/C22H14N4O7/c1-11(20(29)25-22-23-9-4-10-24-22)33-21(30)15-8-7-14-16(17(15)26(31)32)19(28)13-6-3-2-5-12(13)18(14)27/h2-11H,1H3,(H,23,24,25,29)
InChIKeyDYOCWBZWDHGYQA-UHFFFAOYSA-N
XLogP2.34
TPSA158.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 43056303
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55568256
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 46814038
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46805477
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754506
[1-(3-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55319065
N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4917485
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 71943605
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55417993

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 55567783) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is CC(OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)Nc1ncccn1.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is DYOCWBZWDHGYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O7/c1-11(20(29)25-22-23-9-4-10-24-22)33-21(30)15-8-7-14-16(17(15)26(31)32)19(28)13-6-3-2-5-12(13)18(14)27/h2-11H,1H3,(H,23,24,25,29).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 446.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55567783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).