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

C14H12Cl2N4O4 — CID 10384564

IUPAC2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione
SMILESCn1c(CCl)nc2c(O)c3c(=O)n(C)c(CCl)nc3c(O)c2c1=O
InChIInChI=1S/C14H12Cl2N4O4/c1-19-5(3-15)17-9-7(13(19)23)11(21)10-8(12(9)22)14(24)20(2)6(4-16)18-10/h21-22H,3-4H2,1-2H3
InChIKeyZJWOVHYWZCXAHX-UHFFFAOYSA-N
MW371.18 g/mol
LogP1.07
Rot. Bonds2

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

2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 10384564) has the molecular formula C14H12Cl2N4O4 and a molecular weight of 371.18 g/mol. Its IUPAC name is 2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID10384564
Molecular FormulaC14H12Cl2N4O4
Molecular Weight371.18 g/mol
Exact Mass370.02
IUPAC Name2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione
SMILESCn1c(CCl)nc2c(O)c3c(=O)n(C)c(CCl)nc3c(O)c2c1=O
InChIInChI=1S/C14H12Cl2N4O4/c1-19-5(3-15)17-9-7(13(19)23)11(21)10-8(12(9)22)14(24)20(2)6(4-16)18-10/h21-22H,3-4H2,1-2H3
InChIKeyZJWOVHYWZCXAHX-UHFFFAOYSA-N
XLogP1.07
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 51.07
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 2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione (CID 10384564) is 2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione is Cn1c(CCl)nc2c(O)c3c(=O)n(C)c(CCl)nc3c(O)c2c1=O.
What is the InChIKey of 2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is ZJWOVHYWZCXAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O4/c1-19-5(3-15)17-9-7(13(19)23)11(21)10-8(12(9)22)14(24)20(2)6(4-16)18-10/h21-22H,3-4H2,1-2H3.
What are the key properties of 2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione?
2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 371.18 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(chloromethyl)-5,10-dihydroxy-3,8-dimethylpyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 10384564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).