4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide

C20H12Cl2FN5O3 — CID 163301034

IUPAC4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESO=C(Nc1cccc2ncn(Cc3ncccc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C20H12Cl2FN5O3/c21-10-7-14(26-18(22)17(10)29)19(30)27-13-5-1-4-12-16(13)20(31)28(9-25-12)8-15-11(23)3-2-6-24-15/h1-7,9,29H,8H2,(H,27,30)
InChIKeyGWIYNDBFXICYQW-UHFFFAOYSA-N
MW460.25 g/mol
LogP3.64
Rot. Bonds4

About 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide

4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (PubChem CID 163301034) has the molecular formula C20H12Cl2FN5O3 and a molecular weight of 460.25 g/mol. Its IUPAC name is 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
PubChem CID163301034
Molecular FormulaC20H12Cl2FN5O3
Molecular Weight460.25 g/mol
Exact Mass459.03
IUPAC Name4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESO=C(Nc1cccc2ncn(Cc3ncccc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C20H12Cl2FN5O3/c21-10-7-14(26-18(22)17(10)29)19(30)27-13-5-1-4-12-16(13)20(31)28(9-25-12)8-15-11(23)3-2-6-24-15/h1-7,9,29H,8H2,(H,27,30)
InChIKeyGWIYNDBFXICYQW-UHFFFAOYSA-N
XLogP3.64
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.25
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide with MolForge

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Related Compounds

US20230278981, Example 91
CID 163300995
US20230278981, Example 122
CID 163301020
Hsd17B13-IN-34
CID 163301026
US20230278981, Example 72
CID 163301032
US20230278981, Example 137
CID 163301044
US20230278981, Example 177
CID 163301046
US20230278981, Example 166
CID 163301047
US20230278981, Example 108
CID 163301055
US20230278981, Example 13
CID 163301066
US20230278981, Example 130
CID 163301067
US20230278981, Example 159
CID 163301078
US20230278981, Example 23
CID 163301081

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (CID 163301034) is 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is O=C(Nc1cccc2ncn(Cc3ncccc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The InChIKey is GWIYNDBFXICYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN5O3/c21-10-7-14(26-18(22)17(10)29)19(30)27-13-5-1-4-12-16(13)20(31)28(9-25-12)8-15-11(23)3-2-6-24-15/h1-7,9,29H,8H2,(H,27,30).
What are the key properties of 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide has a molecular weight of 460.25 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[3-[(3-fluoro-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 163301034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).