ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate

C13H12Cl2N4O2 — CID 11077921

IUPACethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1Cc2c(ccc(Cl)c2Cl)N=C1NC#N
InChIInChI=1S/C13H12Cl2N4O2/c1-2-21-11(20)6-19-5-8-10(18-13(19)17-7-16)4-3-9(14)12(8)15/h3-4H,2,5-6H2,1H3,(H,17,18)
InChIKeyZTQFDKVKDGLGQS-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.43
Rot. Bonds3

About ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate

ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate (PubChem CID 11077921) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate
PubChem CID11077921
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Nameethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1Cc2c(ccc(Cl)c2Cl)N=C1NC#N
InChIInChI=1S/C13H12Cl2N4O2/c1-2-21-11(20)6-19-5-8-10(18-13(19)17-7-16)4-3-9(14)12(8)15/h3-4H,2,5-6H2,1H3,(H,17,18)
InChIKeyZTQFDKVKDGLGQS-UHFFFAOYSA-N
XLogP2.43
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-((6-amino-2,3-dichlorobenzyl)amino)acetate
CID 9814186
ethyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate;hydrobromide
CID 9999996
(2-Amino-5,6-dichloroquinazolin-3(4H)-yl)acetic acid
CID 46780247
2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetic acid;hydrochloride
CID 121229299
Anagrelide impurity 1
CID 9818697
2-amino-5,6-dichloro-3(4H)-Quinazolineacetic acid ethyl ester
CID 9999997
Tert-butyl 2-(2-amino-5,6-dichloroquinazolin-3(4H)-YL)acetate 2,2,2-trifluoroacetate
CID 170907148
Ethyl 2-[(6-amino-2,3-dichlorophenyl)methylamino]acetate;dihydrochloride
CID 17986574
Methyl 2-[(6-amino-2,3-dichlorophenyl)methylamino]acetate;dihydrochloride
CID 17986577
Methyl 2-[(6-amino-2,3-dichlorophenyl)methylamino]acetate
CID 17986578
(2-Cyanoimino-5,6-dichloro-1,2,3,4-tetrahydroquinazolin-3-yl) acetonitrile
CID 20089744
2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetic acid
CID 20089746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate?
The IUPAC name of ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate (CID 11077921) is ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate is CCOC(=O)CN1Cc2c(ccc(Cl)c2Cl)N=C1NC#N.
What is the InChIKey of ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate?
The InChIKey is ZTQFDKVKDGLGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c1-2-21-11(20)6-19-5-8-10(18-13(19)17-7-16)4-3-9(14)12(8)15/h3-4H,2,5-6H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate?
ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate has a molecular weight of 327.17 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,6-dichloro-2-(cyanoamino)-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 11077921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).