2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione

C16H16Br2N4O4 — CID 10435576

IUPAC2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOc1c2nc(CBr)n(C)c(=O)c2c(OC)c2nc(CBr)n(C)c(=O)c12
InChIInChI=1S/C16H16Br2N4O4/c1-21-7(5-17)19-11-9(15(21)23)13(25-3)12-10(14(11)26-4)16(24)22(2)8(6-18)20-12/h5-6H2,1-4H3
InChIKeyOAIDJPDDUYAYTI-UHFFFAOYSA-N
MW488.14 g/mol
LogP1.99
Rot. Bonds4

About 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione

2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 10435576) has the molecular formula C16H16Br2N4O4 and a molecular weight of 488.14 g/mol. Its IUPAC name is 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID10435576
Molecular FormulaC16H16Br2N4O4
Molecular Weight488.14 g/mol
Exact Mass485.95
IUPAC Name2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOc1c2nc(CBr)n(C)c(=O)c2c(OC)c2nc(CBr)n(C)c(=O)c12
InChIInChI=1S/C16H16Br2N4O4/c1-21-7(5-17)19-11-9(15(21)23)13(25-3)12-10(14(11)26-4)16(24)22(2)8(6-18)20-12/h5-6H2,1-4H3
InChIKeyOAIDJPDDUYAYTI-UHFFFAOYSA-N
XLogP1.99
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.14
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione (CID 10435576) is 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione is COc1c2nc(CBr)n(C)c(=O)c2c(OC)c2nc(CBr)n(C)c(=O)c12.
What is the InChIKey of 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is OAIDJPDDUYAYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N4O4/c1-21-7(5-17)19-11-9(15(21)23)13(25-3)12-10(14(11)26-4)16(24)22(2)8(6-18)20-12/h5-6H2,1-4H3.
What are the key properties of 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione?
2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 488.14 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(bromomethyl)-5,10-dimethoxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 10435576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).