2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide

C20H22ClN5O2 — CID 135729541

IUPAC2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
SMILESCCCCN(CC(=O)Nc1cccnc1Cl)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H22ClN5O2/c1-2-3-11-26(13-18(27)24-16-9-6-10-22-19(16)21)12-17-23-15-8-5-4-7-14(15)20(28)25-17/h4-10H,2-3,11-13H2,1H3,(H,24,27)(H,23,25,28)
InChIKeyOXKNWGDSZUGAGM-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.21
Rot. Bonds8

About 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide

2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 135729541) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
PubChem CID135729541
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
SMILESCCCCN(CC(=O)Nc1cccnc1Cl)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H22ClN5O2/c1-2-3-11-26(13-18(27)24-16-9-6-10-22-19(16)21)12-17-23-15-8-5-4-7-14(15)20(28)25-17/h4-10H,2-3,11-13H2,1H3,(H,24,27)(H,23,25,28)
InChIKeyOXKNWGDSZUGAGM-UHFFFAOYSA-N
XLogP3.21
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide
CID 135809212
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 135809178
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-naphthalen-2-ylacetamide
CID 135892988
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(ethylcarbamoyl)acetamide
CID 135809146
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-fluorophenyl)acetamide
CID 135808434
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(3-cyanophenyl)acetamide
CID 135809216
N-(2,4-dichlorophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808404
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-propan-2-ylphenyl)acetamide
CID 135808390
N-[[(2S)-butan-2-yl]carbamoyl]-2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135809160
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135516424
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 135809140
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135729544

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide?
The IUPAC name of 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide (CID 135729541) is 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide?
The canonical SMILES for 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide is CCCCN(CC(=O)Nc1cccnc1Cl)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide?
The InChIKey is OXKNWGDSZUGAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-2-3-11-26(13-18(27)24-16-9-6-10-22-19(16)21)12-17-23-15-8-5-4-7-14(15)20(28)25-17/h4-10H,2-3,11-13H2,1H3,(H,24,27)(H,23,25,28).
What are the key properties of 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide?
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 399.88 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 135729541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).