4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide

C22H16Cl2N4O3 — CID 170204505

IUPAC4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide
SMILESCc1cccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)n4)c3c2=O)c1
InChIInChI=1S/C22H16Cl2N4O3/c1-12-4-2-5-13(8-12)10-28-11-25-15-6-3-7-16(18(15)22(28)31)27-21(30)17-9-14(23)19(29)20(24)26-17/h2-9,11,29H,10H2,1H3,(H,27,30)
InChIKeyICTMVKZOAMJZBK-UHFFFAOYSA-N
MW455.30 g/mol
LogP4.41
Rot. Bonds4

About 4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide

4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide (PubChem CID 170204505) has the molecular formula C22H16Cl2N4O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is 4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide
PubChem CID170204505
Molecular FormulaC22H16Cl2N4O3
Molecular Weight455.30 g/mol
Exact Mass454.06
IUPAC Name4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide
SMILESCc1cccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)n4)c3c2=O)c1
InChIInChI=1S/C22H16Cl2N4O3/c1-12-4-2-5-13(8-12)10-28-11-25-15-6-3-7-16(18(15)22(28)31)27-21(30)17-9-14(23)19(29)20(24)26-17/h2-9,11,29H,10H2,1H3,(H,27,30)
InChIKeyICTMVKZOAMJZBK-UHFFFAOYSA-N
XLogP4.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 54.41
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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Related Compounds

3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 163301003
3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide
CID 163301171
3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 167072074
4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
CID 163301129
4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide
CID 163300992
4,6-dichloro-N-[8-fluoro-2-methyl-3-[(1-methylindazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
CID 163301195
1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 58446383
2-(4-chlorophenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908342
3,5-dichloro-4-hydroxy-N-[3-[(2-methoxyphenyl)methyl]-6-methyl-4-oxoquinazolin-5-yl]benzamide
CID 170204529
3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4199776
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842679

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide (CID 170204505) is 4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide is Cc1cccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)n4)c3c2=O)c1.
What is the InChIKey of 4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide?
The InChIKey is ICTMVKZOAMJZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O3/c1-12-4-2-5-13(8-12)10-28-11-25-15-6-3-7-16(18(15)22(28)31)27-21(30)17-9-14(23)19(29)20(24)26-17/h2-9,11,29H,10H2,1H3,(H,27,30).
What are the key properties of 4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide?
4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide has a molecular weight of 455.30 g/mol, XLogP of 4.41, 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-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170204505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).