disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate

C15H9Cl3N3Na2O5P — CID 162391555

IUPACdisodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate
SMILESO=c1c2ccc(Cl)cc2nc(Nc2cc(Cl)cc(Cl)c2)n1COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C15H11Cl3N3O5P.2Na/c16-8-1-2-12-13(6-8)20-15(19-11-4-9(17)3-10(18)5-11)21(14(12)22)7-26-27(23,24)25;;/h1-6H,7H2,(H,19,20)(H2,23,24,25);;/q;2*+1/p-2
InChIKeySFZOFBXUUDQTJO-UHFFFAOYSA-L
MW494.57 g/mol
LogP-3.09
Rot. Bonds5

About disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate

disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate (PubChem CID 162391555) has the molecular formula C15H9Cl3N3Na2O5P and a molecular weight of 494.57 g/mol. Its IUPAC name is disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate
PubChem CID162391555
Molecular FormulaC15H9Cl3N3Na2O5P
Molecular Weight494.57 g/mol
Exact Mass492.91
IUPAC Namedisodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate
SMILESO=c1c2ccc(Cl)cc2nc(Nc2cc(Cl)cc(Cl)c2)n1COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C15H11Cl3N3O5P.2Na/c16-8-1-2-12-13(6-8)20-15(19-11-4-9(17)3-10(18)5-11)21(14(12)22)7-26-27(23,24)25;;/h1-6H,7H2,(H,19,20)(H2,23,24,25);;/q;2*+1/p-2
InChIKeySFZOFBXUUDQTJO-UHFFFAOYSA-L
XLogP-3.09
TPSA119.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate
CID 162391529
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
2,7-dichloro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156800676
2-(4-chloroanilino)-3-(2-hydroxyethyl)quinazolin-4-one
CID 74766058
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2660956
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
7-chloro-2-(diethoxyphosphorylmethyl)-3-methylquinazolin-4-one
CID 139749536
2,7-dichloro-3-(2-oxopropyl)quinazolin-4-one
CID 117264200
3-benzyl-6-chloro-2-hydrazinylquinazolin-4-one
CID 22609425
[(1S)-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-(2-methoxyethyl)azanium
CID 7144752
2-(1-amino-2-methylpropyl)-3-benzyl-7-chloroquinazolin-4-one
CID 22238798
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 16504959

Frequently Asked Questions

What is the IUPAC name of disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate?
The IUPAC name of disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate (CID 162391555) is disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate.
What is the SMILES notation for disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate?
The canonical SMILES for disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate is O=c1c2ccc(Cl)cc2nc(Nc2cc(Cl)cc(Cl)c2)n1COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate?
The InChIKey is SFZOFBXUUDQTJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H11Cl3N3O5P.2Na/c16-8-1-2-12-13(6-8)20-15(19-11-4-9(17)3-10(18)5-11)21(14(12)22)7-26-27(23,24)25;;/h1-6H,7H2,(H,19,20)(H2,23,24,25);;/q;2*+1/p-2.
What are the key properties of disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate?
disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate has a molecular weight of 494.57 g/mol, XLogP of -3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazolin-3-yl]methyl phosphate is sourced from PubChem (CID 162391555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).