3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

C22H21ClN4O3 — CID 170128940

IUPAC3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC3C4)n(C)c(=O)c2c1
InChIInChI=1S/C22H21ClN4O3/c1-10-6-13(11(2)24-15-4-5-16(23)25-18(15)20(29)30)17-14(7-10)19(28)27(3)21(26-17)22-8-12(22)9-22/h4-7,11-12,24H,8-9H2,1-3H3,(H,29,30)
InChIKeyDYBVVOSNDGXFST-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.82
Rot. Bonds5

About 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (PubChem CID 170128940) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
PubChem CID170128940
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC3C4)n(C)c(=O)c2c1
InChIInChI=1S/C22H21ClN4O3/c1-10-6-13(11(2)24-15-4-5-16(23)25-18(15)20(29)30)17-14(7-10)19(28)27(3)21(26-17)22-8-12(22)9-22/h4-7,11-12,24H,8-9H2,1-3H3,(H,29,30)
InChIKeyDYBVVOSNDGXFST-UHFFFAOYSA-N
XLogP3.82
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid with MolForge

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Related Compounds

6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864357
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154760
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclobutyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154514
6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154776
6-chloro-3-[[(1R)-1-[2-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864254
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 169154789
6-chloro-3-[[(1R)-1-[2-(3,3-dimethylpyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864408
6-chloro-3-[[(1R)-1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154931
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864931
6-chloro-3-[[(1R)-1-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864951
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864686

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (CID 170128940) is 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CC3C4)n(C)c(=O)c2c1.
What is the InChIKey of 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The InChIKey is DYBVVOSNDGXFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-10-6-13(11(2)24-15-4-5-16(23)25-18(15)20(29)30)17-14(7-10)19(28)27(3)21(26-17)22-8-12(22)9-22/h4-7,11-12,24H,8-9H2,1-3H3,(H,29,30).
What are the key properties of 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 424.89 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 170128940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).