3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C23H20ClN5O — CID 25026107

IUPAC3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2n1
InChIInChI=1S/C23H20ClN5O/c1-25-23-28-20-8-3-2-7-19(20)21(29-23)26-14-15-9-11-18(12-10-15)27-22(30)16-5-4-6-17(24)13-16/h2-13H,14H2,1H3,(H,27,30)(H2,25,26,28,29)
InChIKeyITHDRVHVMMIWSS-UHFFFAOYSA-N
MW417.90 g/mol
LogP5.19
Rot. Bonds6

About 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 25026107) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID25026107
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2n1
InChIInChI=1S/C23H20ClN5O/c1-25-23-28-20-8-3-2-7-19(20)21(29-23)26-14-15-9-11-18(12-10-15)27-22(30)16-5-4-6-17(24)13-16/h2-13H,14H2,1H3,(H,27,30)(H2,25,26,28,29)
InChIKeyITHDRVHVMMIWSS-UHFFFAOYSA-N
XLogP5.19
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 25026107) is 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is CNc1nc(NCc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2n1.
What is the InChIKey of 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is ITHDRVHVMMIWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-25-23-28-20-8-3-2-7-19(20)21(29-23)26-14-15-9-11-18(12-10-15)27-22(30)16-5-4-6-17(24)13-16/h2-13H,14H2,1H3,(H,27,30)(H2,25,26,28,29).
What are the key properties of 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 417.90 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 25026107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).