4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide

C22H16Cl3N5O3 — CID 163301129

IUPAC4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3Cl)c(C)nc12
InChIInChI=1S/C22H16Cl3N5O3/c1-10-5-6-14(29-21(32)15-8-13(24)19(31)20(25)28-15)17-18(10)27-11(2)30(22(17)33)9-16-12(23)4-3-7-26-16/h3-8,31H,9H2,1-2H3,(H,29,32)
InChIKeySVPLAKUMFGQYAY-UHFFFAOYSA-N
MW504.76 g/mol
LogP4.77
Rot. Bonds4

About 4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide

4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (PubChem CID 163301129) has the molecular formula C22H16Cl3N5O3 and a molecular weight of 504.76 g/mol. Its IUPAC name is 4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
PubChem CID163301129
Molecular FormulaC22H16Cl3N5O3
Molecular Weight504.76 g/mol
Exact Mass503.03
IUPAC Name4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3Cl)c(C)nc12
InChIInChI=1S/C22H16Cl3N5O3/c1-10-5-6-14(29-21(32)15-8-13(24)19(31)20(25)28-15)17-18(10)27-11(2)30(22(17)33)9-16-12(23)4-3-7-26-16/h3-8,31H,9H2,1-2H3,(H,29,32)
InChIKeySVPLAKUMFGQYAY-UHFFFAOYSA-N
XLogP4.77
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.76
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-N-[8-fluoro-2-methyl-3-[(1-methylindazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
CID 163301195
CID 174112655
CID 174112655
3,5-dichloro-N-[2,8-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 170204583
3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
CID 163301061
3,5-dichloro-N-[8-chloro-3-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 170204590
CID 174112658
CID 174112658
4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide
CID 170204505
4,6-dichloro-N-[8-[2,6-dichloro-4-[[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]carbamoyl]phenoxy]-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-5-hydroxypyridine-2-carboxamide;ethane
CID 176688253
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
N-(7,8-dimethylquinolin-5-yl)-5-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-7-carboxamide
CID 166218572
2,7-dimethyl-N-quinolin-8-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 110863548
2,6-dichloro-N-(4-chloro-5-methylquinolin-8-yl)benzamide
CID 19592406

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide (CID 163301129) is 4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ncccc3Cl)c(C)nc12.
What is the InChIKey of 4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
The InChIKey is SVPLAKUMFGQYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N5O3/c1-10-5-6-14(29-21(32)15-8-13(24)19(31)20(25)28-15)17-18(10)27-11(2)30(22(17)33)9-16-12(23)4-3-7-26-16/h3-8,31H,9H2,1-2H3,(H,29,32).
What are the key properties of 4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide?
4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide has a molecular weight of 504.76 g/mol, XLogP of 4.77, 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-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 163301129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).