N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide

C17H13N5O2 — CID 135445811

IUPACN-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
SMILESCOc1ccccc1NN=C(C#N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13N5O2/c1-24-15-9-5-4-8-13(15)21-22-14(10-18)16-19-12-7-3-2-6-11(12)17(23)20-16/h2-9,21H,1H3,(H,19,20,23)
InChIKeyAIPFLPSRWUYXAN-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.27
Rot. Bonds4

About N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide

N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide (PubChem CID 135445811) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
PubChem CID135445811
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC NameN-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
SMILESCOc1ccccc1NN=C(C#N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H13N5O2/c1-24-15-9-5-4-8-13(15)21-22-14(10-18)16-19-12-7-3-2-6-11(12)17(23)20-16/h2-9,21H,1H3,(H,19,20,23)
InChIKeyAIPFLPSRWUYXAN-UHFFFAOYSA-N
XLogP2.27
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
N-(2-methoxyphenyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 137108213
N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
CID 135527903
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650141
N-(2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135518456
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
3-(2-methoxyphenyl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135400143
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697070

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide?
The IUPAC name of N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide (CID 135445811) is N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide.
What is the SMILES notation for N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide?
The canonical SMILES for N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide is COc1ccccc1NN=C(C#N)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide?
The InChIKey is AIPFLPSRWUYXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-24-15-9-5-4-8-13(15)21-22-14(10-18)16-19-12-7-3-2-6-11(12)17(23)20-16/h2-9,21H,1H3,(H,19,20,23).
What are the key properties of N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide?
N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide has a molecular weight of 319.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide is sourced from PubChem (CID 135445811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).