2-[(quinazolin-4-ylamino)methyl]butanoic acid

C13H15N3O2 — CID 65226835

IUPAC2-[(quinazolin-4-ylamino)methyl]butanoic acid
SMILESCCC(CNc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-2-9(13(17)18)7-14-12-10-5-3-4-6-11(10)15-8-16-12/h3-6,8-9H,2,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyBRKHRVVZAUKLKT-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.15
Rot. Bonds5

About 2-[(quinazolin-4-ylamino)methyl]butanoic acid

2-[(quinazolin-4-ylamino)methyl]butanoic acid (PubChem CID 65226835) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(quinazolin-4-ylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(quinazolin-4-ylamino)methyl]butanoic acid
PubChem CID65226835
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[(quinazolin-4-ylamino)methyl]butanoic acid
SMILESCCC(CNc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-2-9(13(17)18)7-14-12-10-5-3-4-6-11(10)15-8-16-12/h3-6,8-9H,2,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyBRKHRVVZAUKLKT-UHFFFAOYSA-N
XLogP2.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(quinazolin-4-ylamino)methyl]butanoic acid?
The IUPAC name of 2-[(quinazolin-4-ylamino)methyl]butanoic acid (CID 65226835) is 2-[(quinazolin-4-ylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(quinazolin-4-ylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(quinazolin-4-ylamino)methyl]butanoic acid is CCC(CNc1ncnc2ccccc12)C(=O)O.
What is the InChIKey of 2-[(quinazolin-4-ylamino)methyl]butanoic acid?
The InChIKey is BRKHRVVZAUKLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-9(13(17)18)7-14-12-10-5-3-4-6-11(10)15-8-16-12/h3-6,8-9H,2,7H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(quinazolin-4-ylamino)methyl]butanoic acid?
2-[(quinazolin-4-ylamino)methyl]butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(quinazolin-4-ylamino)methyl]butanoic acid is sourced from PubChem (CID 65226835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).