4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one

C16H11Cl4N4O2P — CID 158793020

IUPAC4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one
SMILESClc1ncnc2ccccc12.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2ccccc12
InChIInChI=1S/C8H5ClN2.C8H6N2O.Cl3OP/c9-8-6-3-1-2-4-7(6)10-5-11-8;11-8-6-3-1-2-4-7(6)9-5-10-8;1-5(2,3)4/h1-5H;1-5H,(H,9,10,11);
InChIKeyISMZNXPDIBKIAN-UHFFFAOYSA-N
MW464.08 g/mol
LogP6.02
Rot. Bonds

About 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one

4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one (PubChem CID 158793020) has the molecular formula C16H11Cl4N4O2P and a molecular weight of 464.08 g/mol. Its IUPAC name is 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one.

Molecular Properties

Compound Name4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one
PubChem CID158793020
Molecular FormulaC16H11Cl4N4O2P
Molecular Weight464.08 g/mol
Exact Mass461.94
IUPAC Name4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one
SMILESClc1ncnc2ccccc12.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2ccccc12
InChIInChI=1S/C8H5ClN2.C8H6N2O.Cl3OP/c9-8-6-3-1-2-4-7(6)10-5-11-8;11-8-6-3-1-2-4-7(6)9-5-10-8;1-5(2,3)4/h1-5H;1-5H,(H,9,10,11);
InChIKeyISMZNXPDIBKIAN-UHFFFAOYSA-N
XLogP6.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.08
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methane;3H-quinazolin-4-one
CID 143348425
ethane;iodomethane;3H-quinazolin-4-one
CID 136650915
6-deuterio-3H-quinazolin-4-one
CID 175821889
3H-pyrimido[5,4-c]quinolin-4-one
CID 135802600
5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one
CID 114791119
2-(4-oxo-3H-quinazolin-6-yl)-3H-quinazolin-4-one
CID 168553315
6-phenyl-3H-quinazolin-4-one
CID 135741302
7-pyridin-2-yl-3H-quinazolin-4-one
CID 135682059
1-(bromomethyl)-2-(4-chlorophenyl)benzene;4-chloro-7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazoline;7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-quinazolin-4-one;7-piperazin-1-yl-3H-quinazolin-4-one
CID 159137616
4-chloro-5,6-dimethylquinazoline;5,6-dimethyl-3H-quinazolin-4-one;6-iodo-5-methyl-3H-quinazolin-4-one
CID 159103363
4-sulfinyl-3H-quinazoline
CID 119084682
4-chloro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137131854

Frequently Asked Questions

What is the IUPAC name of 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one?
The IUPAC name of 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one (CID 158793020) is 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one.
What is the SMILES notation for 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one?
The canonical SMILES for 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one is Clc1ncnc2ccccc12.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2ccccc12.
What is the InChIKey of 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one?
The InChIKey is ISMZNXPDIBKIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2.C8H6N2O.Cl3OP/c9-8-6-3-1-2-4-7(6)10-5-11-8;11-8-6-3-1-2-4-7(6)9-5-10-8;1-5(2,3)4/h1-5H;1-5H,(H,9,10,11);.
What are the key properties of 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one?
4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one has a molecular weight of 464.08 g/mol, XLogP of 6.02, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one is sourced from PubChem (CID 158793020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).