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

C12H9ClN4O4 — CID 135474321

IUPAC2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
SMILESCc1nc2c(O)c3c(=O)[nH]c(CCl)nc3c(O)c2c(=O)[nH]1
InChIInChI=1S/C12H9ClN4O4/c1-3-14-7-5(11(20)15-3)10(19)8-6(9(7)18)12(21)17-4(2-13)16-8/h18-19H,2H2,1H3,(H,14,15,20)(H,16,17,21)
InChIKeyLSEJNEMCPRPDFA-UHFFFAOYSA-N
MW308.68 g/mol
LogP0.62
Rot. Bonds1

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

2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 135474321) has the molecular formula C12H9ClN4O4 and a molecular weight of 308.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID135474321
Molecular FormulaC12H9ClN4O4
Molecular Weight308.68 g/mol
Exact Mass308.03
IUPAC Name2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
SMILESCc1nc2c(O)c3c(=O)[nH]c(CCl)nc3c(O)c2c(=O)[nH]1
InChIInChI=1S/C12H9ClN4O4/c1-3-14-7-5(11(20)15-3)10(19)8-6(9(7)18)12(21)17-4(2-13)16-8/h18-19H,2H2,1H3,(H,14,15,20)(H,16,17,21)
InChIKeyLSEJNEMCPRPDFA-UHFFFAOYSA-N
XLogP0.62
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione (CID 135474321) is 2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione is Cc1nc2c(O)c3c(=O)[nH]c(CCl)nc3c(O)c2c(=O)[nH]1.
What is the InChIKey of 2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is LSEJNEMCPRPDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O4/c1-3-14-7-5(11(20)15-3)10(19)8-6(9(7)18)12(21)17-4(2-13)16-8/h18-19H,2H2,1H3,(H,14,15,20)(H,16,17,21).
What are the key properties of 2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 308.68 g/mol, XLogP of 0.62, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,10-dihydroxy-7-methyl-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 135474321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).