6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one

C14H10ClIN4O — CID 136716829

IUPAC6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C14H10ClIN4O/c15-9-3-7(16)1-2-11(9)20-13-5-12-8(4-10(13)17)14(21)19-6-18-12/h1-6,20H,17H2,(H,18,19,21)
InChIKeyGYXBJWZFVQHRKD-UHFFFAOYSA-N
MW412.62 g/mol
LogP3.51
Rot. Bonds2

About 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one

6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one (PubChem CID 136716829) has the molecular formula C14H10ClIN4O and a molecular weight of 412.62 g/mol. Its IUPAC name is 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one
PubChem CID136716829
Molecular FormulaC14H10ClIN4O
Molecular Weight412.62 g/mol
Exact Mass411.96
IUPAC Name6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C14H10ClIN4O/c15-9-3-7(16)1-2-11(9)20-13-5-12-8(4-10(13)17)14(21)19-6-18-12/h1-6,20H,17H2,(H,18,19,21)
InChIKeyGYXBJWZFVQHRKD-UHFFFAOYSA-N
XLogP3.51
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one
CID 136697016
6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one
CID 136739072
7-chloro-6-iodo-3H-quinazolin-4-one
CID 136641881
8-N-(2-chloro-4-iodophenyl)quinoline-5,8-diamine
CID 107606169
6-N-(2-chloro-4-iodophenyl)-1H-indazole-5,6-diamine
CID 107606267
6-amino-7-[2-(oxolan-3-yl)ethylamino]-3H-quinazolin-4-one
CID 136791661
6-amino-7-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987739
6-amino-7-[(1-methylpyrrolidin-2-yl)methylamino]-3H-quinazolin-4-one
CID 136731490
5-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]pentanamide
CID 136880867
4-N-(2-chloro-4-iodophenyl)quinoline-3,4-diamine
CID 107606277
4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 66066255
6-amino-7-(2-ethylsulfinylethylamino)-3H-quinazolin-4-one
CID 136969146

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one (CID 136716829) is 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one is Nc1cc2c(=O)[nH]cnc2cc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one?
The InChIKey is GYXBJWZFVQHRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClIN4O/c15-9-3-7(16)1-2-11(9)20-13-5-12-8(4-10(13)17)14(21)19-6-18-12/h1-6,20H,17H2,(H,18,19,21).
What are the key properties of 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one?
6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one has a molecular weight of 412.62 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one is sourced from PubChem (CID 136716829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).