4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid

C21H17N5O2 — CID 140576324

IUPAC4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c(NCc3cccc(Nc4ccccn4)c3)ncnc12
InChIInChI=1S/C21H17N5O2/c27-21(28)17-8-4-7-16-19(17)24-13-25-20(16)23-12-14-5-3-6-15(11-14)26-18-9-1-2-10-22-18/h1-11,13H,12H2,(H,22,26)(H,27,28)(H,23,24,25)
InChIKeyBTJXTDIIYFEYBK-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.08
Rot. Bonds6

About 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid

4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140576324) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140576324
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c(NCc3cccc(Nc4ccccn4)c3)ncnc12
InChIInChI=1S/C21H17N5O2/c27-21(28)17-8-4-7-16-19(17)24-13-25-20(16)23-12-14-5-3-6-15(11-14)26-18-9-1-2-10-22-18/h1-11,13H,12H2,(H,22,26)(H,27,28)(H,23,24,25)
InChIKeyBTJXTDIIYFEYBK-UHFFFAOYSA-N
XLogP4.08
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[[2-(2-hydroxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638548
4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638692
4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxylic acid
CID 123614057
4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638542
4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762648
4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638634
CID 89044301
CID 89044301
4-[(3-chlorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763665
4-[[3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
CID 66762390
4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762042
4-[[3-[[2-(2-methoxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763633
4-(methylamino)quinazoline-8-carboxylic acid
CID 71208033

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140576324) is 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid is O=C(O)c1cccc2c(NCc3cccc(Nc4ccccn4)c3)ncnc12.
What is the InChIKey of 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is BTJXTDIIYFEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c27-21(28)17-8-4-7-16-19(17)24-13-25-20(16)23-12-14-5-3-6-15(11-14)26-18-9-1-2-10-22-18/h1-11,13H,12H2,(H,22,26)(H,27,28)(H,23,24,25).
What are the key properties of 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 371.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140576324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).