1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione

C12H17N5O3 — CID 10468820

IUPAC1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILES[N-]=[N+]=NCCCOCn1c2c(c(=O)[nH]c1=O)CCCC2
InChIInChI=1S/C12H17N5O3/c13-16-14-6-3-7-20-8-17-10-5-2-1-4-9(10)11(18)15-12(17)19/h1-8H2,(H,15,18,19)
InChIKeyBNJYRXFTELPSEX-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.09
Rot. Bonds6

About 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione

1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione (PubChem CID 10468820) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione
PubChem CID10468820
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILES[N-]=[N+]=NCCCOCn1c2c(c(=O)[nH]c1=O)CCCC2
InChIInChI=1S/C12H17N5O3/c13-16-14-6-3-7-20-8-17-10-5-2-1-4-9(10)11(18)15-12(17)19/h1-8H2,(H,15,18,19)
InChIKeyBNJYRXFTELPSEX-UHFFFAOYSA-N
XLogP1.09
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The IUPAC name of 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione (CID 10468820) is 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione.
What is the SMILES notation for 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The canonical SMILES for 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione is [N-]=[N+]=NCCCOCn1c2c(c(=O)[nH]c1=O)CCCC2.
What is the InChIKey of 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The InChIKey is BNJYRXFTELPSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c13-16-14-6-3-7-20-8-17-10-5-2-1-4-9(10)11(18)15-12(17)19/h1-8H2,(H,15,18,19).
What are the key properties of 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione?
1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione has a molecular weight of 279.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropoxymethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione is sourced from PubChem (CID 10468820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).