2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine

C9H8ClN5O — CID 135447322

IUPAC2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine
SMILESNC(N)=Nc1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C9H8ClN5O/c10-4-1-2-6-5(3-4)7(16)14-9(13-6)15-8(11)12/h1-3H,(H5,11,12,13,14,15,16)
InChIKeyQHEDHOSRERHPAL-UHFFFAOYSA-N
MW237.65 g/mol
LogP0.48
Rot. Bonds1

About 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine

2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine (PubChem CID 135447322) has the molecular formula C9H8ClN5O and a molecular weight of 237.65 g/mol. Its IUPAC name is 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine.

Molecular Properties

Compound Name2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine
PubChem CID135447322
Molecular FormulaC9H8ClN5O
Molecular Weight237.65 g/mol
Exact Mass237.04
IUPAC Name2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine
SMILESNC(N)=Nc1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C9H8ClN5O/c10-4-1-2-6-5(3-4)7(16)14-9(13-6)15-8(11)12/h1-3H,(H5,11,12,13,14,15,16)
InChIKeyQHEDHOSRERHPAL-UHFFFAOYSA-N
XLogP0.48
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-3H-quinazolin-4-one
CID 135742281
6-chloro-2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135430600
6-chloro-2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one
CID 137201177
6-chloro-2-[(Z)-1-chloro-2-phenylethenyl]-3H-quinazolin-4-one
CID 135817921
6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
CID 135932587
6-chloro-2-ethoxy-3H-quinazolin-4-one
CID 175805927
6-chloro-2-(3-fluoro-5-hydroxyphenyl)-3H-quinazolin-4-one
CID 167985488
6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one
CID 136809598
6-chloro-2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
CID 135729696
4-(aminomethyl)-6-chloro-3H-quinazolin-2-one
CID 105463660
(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 135723676

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine?
The IUPAC name of 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine (CID 135447322) is 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine.
What is the SMILES notation for 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine?
The canonical SMILES for 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine is NC(N)=Nc1nc2ccc(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine?
The InChIKey is QHEDHOSRERHPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O/c10-4-1-2-6-5(3-4)7(16)14-9(13-6)15-8(11)12/h1-3H,(H5,11,12,13,14,15,16).
What are the key properties of 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine?
2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine has a molecular weight of 237.65 g/mol, XLogP of 0.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-oxo-3H-quinazolin-2-yl)guanidine is sourced from PubChem (CID 135447322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).