3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide

C21H14Cl2N4O3 — CID 163301143

IUPAC3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H14Cl2N4O3/c22-14-7-13(8-15(23)19(14)28)20(29)26-17-5-1-4-16-18(17)21(30)27(11-25-16)10-12-3-2-6-24-9-12/h1-9,11,28H,10H2,(H,26,29)
InChIKeyFJAOKJGMWNYYCN-UHFFFAOYSA-N
MW441.27 g/mol
LogP4.10
Rot. Bonds4

About 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide

3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide (PubChem CID 163301143) has the molecular formula C21H14Cl2N4O3 and a molecular weight of 441.27 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide
PubChem CID163301143
Molecular FormulaC21H14Cl2N4O3
Molecular Weight441.27 g/mol
Exact Mass440.04
IUPAC Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3cccnc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H14Cl2N4O3/c22-14-7-13(8-15(23)19(14)28)20(29)26-17-5-1-4-16-18(17)21(30)27(11-25-16)10-12-3-2-6-24-9-12/h1-9,11,28H,10H2,(H,26,29)
InChIKeyFJAOKJGMWNYYCN-UHFFFAOYSA-N
XLogP4.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide (CID 163301143) is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide is O=C(Nc1cccc2ncn(Cc3cccnc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide?
The InChIKey is FJAOKJGMWNYYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O3/c22-14-7-13(8-15(23)19(14)28)20(29)26-17-5-1-4-16-18(17)21(30)27(11-25-16)10-12-3-2-6-24-9-12/h1-9,11,28H,10H2,(H,26,29).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide has a molecular weight of 441.27 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-5-yl]benzamide is sourced from PubChem (CID 163301143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).