methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate

C16H10Cl3N3O3 — CID 162391529

IUPACmethyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate
SMILESCOC(=O)n1c(Nc2cc(Cl)cc(Cl)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C16H10Cl3N3O3/c1-25-16(24)22-14(23)12-3-2-8(17)7-13(12)21-15(22)20-11-5-9(18)4-10(19)6-11/h2-7H,1H3,(H,20,21)
InChIKeyYQDJJYGBMKXWPC-UHFFFAOYSA-N
MW398.63 g/mol
LogP4.71
Rot. Bonds2

About methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate

methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate (PubChem CID 162391529) has the molecular formula C16H10Cl3N3O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate
PubChem CID162391529
Molecular FormulaC16H10Cl3N3O3
Molecular Weight398.63 g/mol
Exact Mass396.98
IUPAC Namemethyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate
SMILESCOC(=O)n1c(Nc2cc(Cl)cc(Cl)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C16H10Cl3N3O3/c1-25-16(24)22-14(23)12-3-2-8(17)7-13(12)21-15(22)20-11-5-9(18)4-10(19)6-11/h2-7H,1H3,(H,20,21)
InChIKeyYQDJJYGBMKXWPC-UHFFFAOYSA-N
XLogP4.71
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate?
The IUPAC name of methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate (CID 162391529) is methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate?
The canonical SMILES for methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate is COC(=O)n1c(Nc2cc(Cl)cc(Cl)c2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate?
The InChIKey is YQDJJYGBMKXWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O3/c1-25-16(24)22-14(23)12-3-2-8(17)7-13(12)21-15(22)20-11-5-9(18)4-10(19)6-11/h2-7H,1H3,(H,20,21).
What are the key properties of methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate?
methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate has a molecular weight of 398.63 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-(3,5-dichloroanilino)-4-oxoquinazoline-3-carboxylate is sourced from PubChem (CID 162391529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).