3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione

C9H8ClN3O2 — CID 117262244

IUPAC3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione
SMILESNCn1c(=O)[nH]c2cccc(Cl)c2c1=O
InChIInChI=1S/C9H8ClN3O2/c10-5-2-1-3-6-7(5)8(14)13(4-11)9(15)12-6/h1-3H,4,11H2,(H,12,15)
InChIKeyHXDNPYOSQAZRGW-UHFFFAOYSA-N
MW225.64 g/mol
LogP0.26
Rot. Bonds1

About 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione

3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione (PubChem CID 117262244) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione
PubChem CID117262244
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Name3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione
SMILESNCn1c(=O)[nH]c2cccc(Cl)c2c1=O
InChIInChI=1S/C9H8ClN3O2/c10-5-2-1-3-6-7(5)8(14)13(4-11)9(15)12-6/h1-3H,4,11H2,(H,12,15)
InChIKeyHXDNPYOSQAZRGW-UHFFFAOYSA-N
XLogP0.26
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione (CID 117262244) is 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione is NCn1c(=O)[nH]c2cccc(Cl)c2c1=O.
What is the InChIKey of 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione?
The InChIKey is HXDNPYOSQAZRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c10-5-2-1-3-6-7(5)8(14)13(4-11)9(15)12-6/h1-3H,4,11H2,(H,12,15).
What are the key properties of 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione?
3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione has a molecular weight of 225.64 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117262244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).