7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

C13H11BrN6O4 — CID 18706513

IUPAC7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ncccn3)c2[nH]c1=O
InChIInChI=1S/C13H10N6O4.BrH/c20-11-12(21)18-10-7(6-16-13-14-2-1-3-15-13)4-8(19(22)23)5-9(10)17-11;/h1-5H,6H2,(H,17,20)(H,18,21)(H,14,15,16);1H
InChIKeyYITQPNBJJDCLKL-UHFFFAOYSA-N
MW395.17 g/mol
LogP1.10
Rot. Bonds4

About 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (PubChem CID 18706513) has the molecular formula C13H11BrN6O4 and a molecular weight of 395.17 g/mol. Its IUPAC name is 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.

Molecular Properties

Compound Name7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
PubChem CID18706513
Molecular FormulaC13H11BrN6O4
Molecular Weight395.17 g/mol
Exact Mass394.00
IUPAC Name7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ncccn3)c2[nH]c1=O
InChIInChI=1S/C13H10N6O4.BrH/c20-11-12(21)18-10-7(6-16-13-14-2-1-3-15-13)4-8(19(22)23)5-9(10)17-11;/h1-5H,6H2,(H,17,20)(H,18,21)(H,14,15,16);1H
InChIKeyYITQPNBJJDCLKL-UHFFFAOYSA-N
XLogP1.10
TPSA146.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The IUPAC name of 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (CID 18706513) is 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.
What is the SMILES notation for 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The canonical SMILES for 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is Br.O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ncccn3)c2[nH]c1=O.
What is the InChIKey of 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The InChIKey is YITQPNBJJDCLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O4.BrH/c20-11-12(21)18-10-7(6-16-13-14-2-1-3-15-13)4-8(19(22)23)5-9(10)17-11;/h1-5H,6H2,(H,17,20)(H,18,21)(H,14,15,16);1H.
What are the key properties of 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide has a molecular weight of 395.17 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[(pyrimidin-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is sourced from PubChem (CID 18706513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).