6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one

C13H18N4O2 — CID 136808989

IUPAC6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one
SMILESCOCCCN(C)c1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2/c1-17(6-3-7-19-2)13-15-11-5-4-9(14)8-10(11)12(18)16-13/h4-5,8H,3,6-7,14H2,1-2H3,(H,15,16,18)
InChIKeyCXRYSDZSNZHBTK-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.98
Rot. Bonds5

About 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one

6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one (PubChem CID 136808989) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one
PubChem CID136808989
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one
SMILESCOCCCN(C)c1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2/c1-17(6-3-7-19-2)13-15-11-5-4-9(14)8-10(11)12(18)16-13/h4-5,8H,3,6-7,14H2,1-2H3,(H,15,16,18)
InChIKeyCXRYSDZSNZHBTK-UHFFFAOYSA-N
XLogP0.98
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one (CID 136808989) is 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one is COCCCN(C)c1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one?
The InChIKey is CXRYSDZSNZHBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-17(6-3-7-19-2)13-15-11-5-4-9(14)8-10(11)12(18)16-13/h4-5,8H,3,6-7,14H2,1-2H3,(H,15,16,18).
What are the key properties of 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one?
6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one has a molecular weight of 262.31 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136808989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).