4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide

C23H16Cl2N4O3 — CID 163301055

IUPAC4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc2ncn([C@@H]3C[C@H]3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C23H16Cl2N4O3/c24-14-10-17(27-21(25)20(14)30)22(31)28-16-8-4-7-15-19(16)23(32)29(11-26-15)18-9-13(18)12-5-2-1-3-6-12/h1-8,10-11,13,18,30H,9H2,(H,28,31)/t13-,18+/m0/s1
InChIKeyRGHFQDGUHUZBGU-SCLBCKFNSA-N
MW467.31 g/mol
LogP4.78
Rot. Bonds4

About 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide

4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide (PubChem CID 163301055) has the molecular formula C23H16Cl2N4O3 and a molecular weight of 467.31 g/mol. Its IUPAC name is 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide
PubChem CID163301055
Molecular FormulaC23H16Cl2N4O3
Molecular Weight467.31 g/mol
Exact Mass466.06
IUPAC Name4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc2ncn([C@@H]3C[C@H]3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C23H16Cl2N4O3/c24-14-10-17(27-21(25)20(14)30)22(31)28-16-8-4-7-15-19(16)23(32)29(11-26-15)18-9-13(18)12-5-2-1-3-6-12/h1-8,10-11,13,18,30H,9H2,(H,28,31)/t13-,18+/m0/s1
InChIKeyRGHFQDGUHUZBGU-SCLBCKFNSA-N
XLogP4.78
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide (CID 163301055) is 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide is O=C(Nc1cccc2ncn([C@@H]3C[C@H]3c3ccccc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide?
The InChIKey is RGHFQDGUHUZBGU-SCLBCKFNSA-N. The full InChI is InChI=1S/C23H16Cl2N4O3/c24-14-10-17(27-21(25)20(14)30)22(31)28-16-8-4-7-15-19(16)23(32)29(11-26-15)18-9-13(18)12-5-2-1-3-6-12/h1-8,10-11,13,18,30H,9H2,(H,28,31)/t13-,18+/m0/s1.
What are the key properties of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide?
4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide has a molecular weight of 467.31 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[(1R,2S)-2-phenylcyclopropyl]quinazolin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 163301055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).