N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide

C22H20Cl2N6O3 — CID 163301112

IUPACN-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide
SMILESCC(C)(C)n1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)n4)c3c2=O)n1
InChIInChI=1S/C22H20Cl2N6O3/c1-22(2,3)30-8-7-12(28-30)10-29-11-25-14-5-4-6-15(17(14)21(29)33)27-20(32)16-9-13(23)18(31)19(24)26-16/h4-9,11,31H,10H2,1-3H3,(H,27,32)
InChIKeyNQRUYWAWBOJVSJ-UHFFFAOYSA-N
MW487.35 g/mol
LogP4.06
Rot. Bonds4

About N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide

N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide (PubChem CID 163301112) has the molecular formula C22H20Cl2N6O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide
PubChem CID163301112
Molecular FormulaC22H20Cl2N6O3
Molecular Weight487.35 g/mol
Exact Mass486.10
IUPAC NameN-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide
SMILESCC(C)(C)n1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)n4)c3c2=O)n1
InChIInChI=1S/C22H20Cl2N6O3/c1-22(2,3)30-8-7-12(28-30)10-29-11-25-14-5-4-6-15(17(14)21(29)33)27-20(32)16-9-13(23)18(31)19(24)26-16/h4-9,11,31H,10H2,1-3H3,(H,27,32)
InChIKeyNQRUYWAWBOJVSJ-UHFFFAOYSA-N
XLogP4.06
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.06
H-Bond Donors ≤ 52
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 N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide (CID 163301112) is N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide is CC(C)(C)n1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)n4)c3c2=O)n1.
What is the InChIKey of N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide?
The InChIKey is NQRUYWAWBOJVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O3/c1-22(2,3)30-8-7-12(28-30)10-29-11-25-14-5-4-6-15(17(14)21(29)33)27-20(32)16-9-13(23)18(31)19(24)26-16/h4-9,11,31H,10H2,1-3H3,(H,27,32).
What are the key properties of N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide?
N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 163301112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).