2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide

C23H19ClN4O5 — CID 6737770

IUPAC2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H19ClN4O5/c1-31-17-11-13(12-18(32-2)19(17)33-3)21-26-16-9-5-4-7-14(16)23(30)28(21)27-22(29)15-8-6-10-25-20(15)24/h4-12H,1-3H3,(H,27,29)
InChIKeySHSNDDMIMQNDBT-UHFFFAOYSA-N
MW466.88 g/mol
LogP3.52
Rot. Bonds6

About 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide

2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide (PubChem CID 6737770) has the molecular formula C23H19ClN4O5 and a molecular weight of 466.88 g/mol. Its IUPAC name is 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide
PubChem CID6737770
Molecular FormulaC23H19ClN4O5
Molecular Weight466.88 g/mol
Exact Mass466.10
IUPAC Name2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H19ClN4O5/c1-31-17-11-13(12-18(32-2)19(17)33-3)21-26-16-9-5-4-7-14(16)23(30)28(21)27-22(29)15-8-6-10-25-20(15)24/h4-12H,1-3H3,(H,27,29)
InChIKeySHSNDDMIMQNDBT-UHFFFAOYSA-N
XLogP3.52
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide (CID 6737770) is 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide is COc1cc(-c2nc3ccccc3c(=O)n2NC(=O)c2cccnc2Cl)cc(OC)c1OC.
What is the InChIKey of 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide?
The InChIKey is SHSNDDMIMQNDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5/c1-31-17-11-13(12-18(32-2)19(17)33-3)21-26-16-9-5-4-7-14(16)23(30)28(21)27-22(29)15-8-6-10-25-20(15)24/h4-12H,1-3H3,(H,27,29).
What are the key properties of 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide?
2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide has a molecular weight of 466.88 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 6737770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).