2,6-diamino-5-chloro-6H-quinazolin-4-one

C8H7ClN4O — CID 86163462

IUPAC2,6-diamino-5-chloro-6H-quinazolin-4-one
SMILESNC1=NC(=O)C2=C(Cl)C(N)C=CC2=N1
InChIInChI=1S/C8H7ClN4O/c9-6-3(10)1-2-4-5(6)7(14)13-8(11)12-4/h1-3H,10H2,(H2,11,13,14)
InChIKeyFWTQEFSEHYIGLB-UHFFFAOYSA-N
MW210.62 g/mol
LogP-0.33
Rot. Bonds

About 2,6-diamino-5-chloro-6H-quinazolin-4-one

2,6-diamino-5-chloro-6H-quinazolin-4-one (PubChem CID 86163462) has the molecular formula C8H7ClN4O and a molecular weight of 210.62 g/mol. Its IUPAC name is 2,6-diamino-5-chloro-6H-quinazolin-4-one.

Molecular Properties

Compound Name2,6-diamino-5-chloro-6H-quinazolin-4-one
PubChem CID86163462
Molecular FormulaC8H7ClN4O
Molecular Weight210.62 g/mol
Exact Mass210.03
IUPAC Name2,6-diamino-5-chloro-6H-quinazolin-4-one
SMILESNC1=NC(=O)C2=C(Cl)C(N)C=CC2=N1
InChIInChI=1S/C8H7ClN4O/c9-6-3(10)1-2-4-5(6)7(14)13-8(11)12-4/h1-3H,10H2,(H2,11,13,14)
InChIKeyFWTQEFSEHYIGLB-UHFFFAOYSA-N
XLogP-0.33
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-6H-quinazolin-4-one
CID 91371041
6-amino-6H-quinazolin-4-one
CID 71303901
2-amino-5-chloro-6-nitro-6H-quinazolin-4-one
CID 178186219

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-5-chloro-6H-quinazolin-4-one?
The IUPAC name of 2,6-diamino-5-chloro-6H-quinazolin-4-one (CID 86163462) is 2,6-diamino-5-chloro-6H-quinazolin-4-one.
What is the SMILES notation for 2,6-diamino-5-chloro-6H-quinazolin-4-one?
The canonical SMILES for 2,6-diamino-5-chloro-6H-quinazolin-4-one is NC1=NC(=O)C2=C(Cl)C(N)C=CC2=N1.
What is the InChIKey of 2,6-diamino-5-chloro-6H-quinazolin-4-one?
The InChIKey is FWTQEFSEHYIGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O/c9-6-3(10)1-2-4-5(6)7(14)13-8(11)12-4/h1-3H,10H2,(H2,11,13,14).
What are the key properties of 2,6-diamino-5-chloro-6H-quinazolin-4-one?
2,6-diamino-5-chloro-6H-quinazolin-4-one has a molecular weight of 210.62 g/mol, XLogP of -0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-5-chloro-6H-quinazolin-4-one is sourced from PubChem (CID 86163462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).