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

C16H13N3O2 — CID 66776604

IUPAC2-[(quinazolin-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1ncnc2ccccc12
InChIInChI=1S/C16H13N3O2/c20-16(21)12-6-2-1-5-11(12)9-17-15-13-7-3-4-8-14(13)18-10-19-15/h1-8,10H,9H2,(H,20,21)(H,17,18,19)
InChIKeyVEBADGZIWCPJHO-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.94
Rot. Bonds4

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

2-[(quinazolin-4-ylamino)methyl]benzoic acid (PubChem CID 66776604) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(quinazolin-4-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(quinazolin-4-ylamino)methyl]benzoic acid
PubChem CID66776604
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-[(quinazolin-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNc1ncnc2ccccc12
InChIInChI=1S/C16H13N3O2/c20-16(21)12-6-2-1-5-11(12)9-17-15-13-7-3-4-8-14(13)18-10-19-15/h1-8,10H,9H2,(H,20,21)(H,17,18,19)
InChIKeyVEBADGZIWCPJHO-UHFFFAOYSA-N
XLogP2.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(quinazolin-4-ylamino)acetyl]amino]acetic acid
CID 21002376
N-hydroxy-4-[(quinazolin-4-ylamino)methyl]benzamide
CID 142755257
N-[(2,5-difluorophenyl)methyl]quinazolin-4-amine
CID 63373228
2-[2-[2-(quinazolin-4-ylamino)ethyl]phenyl]ethanol
CID 67890696
2-[(quinazolin-4-ylamino)methyl]butanoic acid
CID 65226835
2-methyl-4-(quinazolin-4-ylamino)butanoic acid
CID 80539709
2-methyl-2-(quinazolin-4-ylamino)propanoic acid
CID 61261745
(1S)-1-phenyl-2-(quinazolin-4-ylamino)ethanol
CID 93317181
N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 4286982
1-pyrrolidin-1-yl-3-(quinazolin-4-ylamino)propan-1-one
CID 47121012
2-[2-[(3-methylquinolin-4-yl)amino]-2-oxoethyl]benzoic acid
CID 10471239
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827

Frequently Asked Questions

What is the IUPAC name of 2-[(quinazolin-4-ylamino)methyl]benzoic acid?
The IUPAC name of 2-[(quinazolin-4-ylamino)methyl]benzoic acid (CID 66776604) is 2-[(quinazolin-4-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(quinazolin-4-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(quinazolin-4-ylamino)methyl]benzoic acid is O=C(O)c1ccccc1CNc1ncnc2ccccc12.
What is the InChIKey of 2-[(quinazolin-4-ylamino)methyl]benzoic acid?
The InChIKey is VEBADGZIWCPJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16(21)12-6-2-1-5-11(12)9-17-15-13-7-3-4-8-14(13)18-10-19-15/h1-8,10H,9H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(quinazolin-4-ylamino)methyl]benzoic acid?
2-[(quinazolin-4-ylamino)methyl]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 2.94, 4 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]benzoic acid is sourced from PubChem (CID 66776604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).