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

C14H13ClN4O4 — CID 10246433

IUPAC2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione
SMILESCc1nc2c(O)c3c(=O)n(C)c(CCl)nc3c(O)c2c(=O)n1C
InChIInChI=1S/C14H13ClN4O4/c1-5-16-9-7(13(22)18(5)2)12(21)10-8(11(9)20)14(23)19(3)6(4-15)17-10/h20-21H,4H2,1-3H3
InChIKeySGSMCLXVPXCYHO-UHFFFAOYSA-N
MW336.74 g/mol
LogP0.64
Rot. Bonds1

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

2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 10246433) has the molecular formula C14H13ClN4O4 and a molecular weight of 336.74 g/mol. Its IUPAC name is 2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID10246433
Molecular FormulaC14H13ClN4O4
Molecular Weight336.74 g/mol
Exact Mass336.06
IUPAC Name2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione
SMILESCc1nc2c(O)c3c(=O)n(C)c(CCl)nc3c(O)c2c(=O)n1C
InChIInChI=1S/C14H13ClN4O4/c1-5-16-9-7(13(22)18(5)2)12(21)10-8(11(9)20)14(23)19(3)6(4-15)17-10/h20-21H,4H2,1-3H3
InChIKeySGSMCLXVPXCYHO-UHFFFAOYSA-N
XLogP0.64
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione (CID 10246433) is 2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione is Cc1nc2c(O)c3c(=O)n(C)c(CCl)nc3c(O)c2c(=O)n1C.
What is the InChIKey of 2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is SGSMCLXVPXCYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O4/c1-5-16-9-7(13(22)18(5)2)12(21)10-8(11(9)20)14(23)19(3)6(4-15)17-10/h20-21H,4H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione?
2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 336.74 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,10-dihydroxy-3,7,8-trimethylpyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 10246433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).