4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one

C11H13ClN4O — CID 166630871

IUPAC4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one
SMILESCN(CCN)c1nc(=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H13ClN4O/c1-16(5-4-13)10-8-3-2-7(12)6-9(8)14-11(17)15-10/h2-3,6H,4-5,13H2,1H3,(H,14,15,17)
InChIKeyCXNFXISGKUYKOV-UHFFFAOYSA-N
MW252.70 g/mol
LogP0.97
Rot. Bonds3

About 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one

4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one (PubChem CID 166630871) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one
PubChem CID166630871
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one
SMILESCN(CCN)c1nc(=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C11H13ClN4O/c1-16(5-4-13)10-8-3-2-7(12)6-9(8)14-11(17)15-10/h2-3,6H,4-5,13H2,1H3,(H,14,15,17)
InChIKeyCXNFXISGKUYKOV-UHFFFAOYSA-N
XLogP0.97
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one?
The IUPAC name of 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one (CID 166630871) is 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one.
What is the SMILES notation for 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one?
The canonical SMILES for 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one is CN(CCN)c1nc(=O)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one?
The InChIKey is CXNFXISGKUYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-16(5-4-13)10-8-3-2-7(12)6-9(8)14-11(17)15-10/h2-3,6H,4-5,13H2,1H3,(H,14,15,17).
What are the key properties of 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one?
4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one has a molecular weight of 252.70 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(methyl)amino]-7-chloro-1H-quinazolin-2-one is sourced from PubChem (CID 166630871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).