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

C14H12Cl2N4O4 — CID 135409048

IUPAC2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOc1c2nc(CCl)[nH]c(=O)c2c(OC)c2nc(CCl)[nH]c(=O)c12
InChIInChI=1S/C14H12Cl2N4O4/c1-23-11-7-10(18-6(4-16)19-13(7)21)12(24-2)8-9(11)17-5(3-15)20-14(8)22/h3-4H2,1-2H3,(H,17,20,22)(H,18,19,21)
InChIKeyOWHWDRHQMJSJCN-UHFFFAOYSA-N
MW371.18 g/mol
LogP1.65
Rot. Bonds4

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

2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 135409048) has the molecular formula C14H12Cl2N4O4 and a molecular weight of 371.18 g/mol. Its IUPAC name is 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID135409048
Molecular FormulaC14H12Cl2N4O4
Molecular Weight371.18 g/mol
Exact Mass370.02
IUPAC Name2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOc1c2nc(CCl)[nH]c(=O)c2c(OC)c2nc(CCl)[nH]c(=O)c12
InChIInChI=1S/C14H12Cl2N4O4/c1-23-11-7-10(18-6(4-16)19-13(7)21)12(24-2)8-9(11)17-5(3-15)20-14(8)22/h3-4H2,1-2H3,(H,17,20,22)(H,18,19,21)
InChIKeyOWHWDRHQMJSJCN-UHFFFAOYSA-N
XLogP1.65
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione (CID 135409048) is 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione is COc1c2nc(CCl)[nH]c(=O)c2c(OC)c2nc(CCl)[nH]c(=O)c12.
What is the InChIKey of 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is OWHWDRHQMJSJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O4/c1-23-11-7-10(18-6(4-16)19-13(7)21)12(24-2)8-9(11)17-5(3-15)20-14(8)22/h3-4H2,1-2H3,(H,17,20,22)(H,18,19,21).
What are the key properties of 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 371.18 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 135409048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).