4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide

C20H20ClN5O2 — CID 163322242

IUPAC4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NO)cc3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H20ClN5O2/c1-25-8-10-26(11-9-25)19-16-7-6-15(21)12-17(16)22-18(23-19)13-2-4-14(5-3-13)20(27)24-28/h2-7,12,28H,8-11H2,1H3,(H,24,27)
InChIKeyDYZSQWJEPPEPAQ-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.82
Rot. Bonds3

About 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide

4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide (PubChem CID 163322242) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide
PubChem CID163322242
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NO)cc3)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H20ClN5O2/c1-25-8-10-26(11-9-25)19-16-7-6-15(21)12-17(16)22-18(23-19)13-2-4-14(5-3-13)20(27)24-28/h2-7,12,28H,8-11H2,1H3,(H,24,27)
InChIKeyDYZSQWJEPPEPAQ-UHFFFAOYSA-N
XLogP2.82
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide?
The IUPAC name of 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide (CID 163322242) is 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide?
The canonical SMILES for 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide is CN1CCN(c2nc(-c3ccc(C(=O)NO)cc3)nc3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide?
The InChIKey is DYZSQWJEPPEPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-25-8-10-26(11-9-25)19-16-7-6-15(21)12-17(16)22-18(23-19)13-2-4-14(5-3-13)20(27)24-28/h2-7,12,28H,8-11H2,1H3,(H,24,27).
What are the key properties of 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide?
4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide has a molecular weight of 397.87 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-4-(4-methylpiperazin-1-yl)quinazolin-2-yl]-N-hydroxybenzamide is sourced from PubChem (CID 163322242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).