2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione

C16H17ClN4O4 — CID 10473996

IUPAC2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOc1c2nc(CCl)n(C)c(=O)c2c(OC)c2nc(C)n(C)c(=O)c12
InChIInChI=1S/C16H17ClN4O4/c1-7-18-11-9(15(22)20(7)2)14(25-5)12-10(13(11)24-4)16(23)21(3)8(6-17)19-12/h6H2,1-5H3
InChIKeyGLWZLYNEIIIJRA-UHFFFAOYSA-N
MW364.79 g/mol
LogP1.24
Rot. Bonds3

About 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione

2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 10473996) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID10473996
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Name2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOc1c2nc(CCl)n(C)c(=O)c2c(OC)c2nc(C)n(C)c(=O)c12
InChIInChI=1S/C16H17ClN4O4/c1-7-18-11-9(15(22)20(7)2)14(25-5)12-10(13(11)24-4)16(23)21(3)8(6-17)19-12/h6H2,1-5H3
InChIKeyGLWZLYNEIIIJRA-UHFFFAOYSA-N
XLogP1.24
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione (CID 10473996) is 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione is COc1c2nc(CCl)n(C)c(=O)c2c(OC)c2nc(C)n(C)c(=O)c12.
What is the InChIKey of 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is GLWZLYNEIIIJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-7-18-11-9(15(22)20(7)2)14(25-5)12-10(13(11)24-4)16(23)21(3)8(6-17)19-12/h6H2,1-5H3.
What are the key properties of 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione?
2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 364.79 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,10-dimethoxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 10473996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).