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

C22H28Cl2N4O6 — CID 11734005

IUPAC2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOCCCn1c(CCl)nc2c(OC)c3c(=O)n(CCCOC)c(CCl)nc3c(OC)c2c1=O
InChIInChI=1S/C22H28Cl2N4O6/c1-31-9-5-7-27-13(11-23)25-17-15(21(27)29)19(33-3)18-16(20(17)34-4)22(30)28(8-6-10-32-2)14(12-24)26-18/h5-12H2,1-4H3
InChIKeyNAKDUXFQARDXIZ-UHFFFAOYSA-N
MW515.39 g/mol
LogP2.67
Rot. Bonds12

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

2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 11734005) has the molecular formula C22H28Cl2N4O6 and a molecular weight of 515.39 g/mol. Its IUPAC name is 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID11734005
Molecular FormulaC22H28Cl2N4O6
Molecular Weight515.39 g/mol
Exact Mass514.14
IUPAC Name2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione
SMILESCOCCCn1c(CCl)nc2c(OC)c3c(=O)n(CCCOC)c(CCl)nc3c(OC)c2c1=O
InChIInChI=1S/C22H28Cl2N4O6/c1-31-9-5-7-27-13(11-23)25-17-15(21(27)29)19(33-3)18-16(20(17)34-4)22(30)28(8-6-10-32-2)14(12-24)26-18/h5-12H2,1-4H3
InChIKeyNAKDUXFQARDXIZ-UHFFFAOYSA-N
XLogP2.67
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione (CID 11734005) is 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione is COCCCn1c(CCl)nc2c(OC)c3c(=O)n(CCCOC)c(CCl)nc3c(OC)c2c1=O.
What is the InChIKey of 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is NAKDUXFQARDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O6/c1-31-9-5-7-27-13(11-23)25-17-15(21(27)29)19(33-3)18-16(20(17)34-4)22(30)28(8-6-10-32-2)14(12-24)26-18/h5-12H2,1-4H3.
What are the key properties of 2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione?
2,7-bis(chloromethyl)-5,10-dimethoxy-3,8-bis(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 515.39 g/mol, XLogP of 2.67, 12 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(3-methoxypropyl)pyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 11734005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).