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

C20H24Cl2N4O6 — CID 11123762

IUPAC2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOCCn1c(CCl)nc2c(OC)c3c(=O)n(CCOC)c(CCl)nc3c(OC)c2c1=O
InChIInChI=1S/C20H24Cl2N4O6/c1-29-7-5-25-11(9-21)23-15-13(19(25)27)17(31-3)16-14(18(15)32-4)20(28)26(6-8-30-2)12(10-22)24-16/h5-10H2,1-4H3
InChIKeyQMTMJUWLCMSKIJ-UHFFFAOYSA-N
MW487.34 g/mol
LogP1.89
Rot. Bonds10

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

2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 11123762) has the molecular formula C20H24Cl2N4O6 and a molecular weight of 487.34 g/mol. Its IUPAC name is 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID11123762
Molecular FormulaC20H24Cl2N4O6
Molecular Weight487.34 g/mol
Exact Mass486.11
IUPAC Name2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOCCn1c(CCl)nc2c(OC)c3c(=O)n(CCOC)c(CCl)nc3c(OC)c2c1=O
InChIInChI=1S/C20H24Cl2N4O6/c1-29-7-5-25-11(9-21)23-15-13(19(25)27)17(31-3)16-14(18(15)32-4)20(28)26(6-8-30-2)12(10-22)24-16/h5-10H2,1-4H3
InChIKeyQMTMJUWLCMSKIJ-UHFFFAOYSA-N
XLogP1.89
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione (CID 11123762) is 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione is COCCn1c(CCl)nc2c(OC)c3c(=O)n(CCOC)c(CCl)nc3c(OC)c2c1=O.
What is the InChIKey of 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is QMTMJUWLCMSKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O6/c1-29-7-5-25-11(9-21)23-15-13(19(25)27)17(31-3)16-14(18(15)32-4)20(28)26(6-8-30-2)12(10-22)24-16/h5-10H2,1-4H3.
What are the key properties of 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione?
2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 487.34 g/mol, XLogP of 1.89, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(2-methoxyethyl)pyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 11123762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).