2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride

C22H22Cl2N4O3 — CID 23073095

IUPAC2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride
SMILESCl.Nc1cnc(-c2ccccc2)n(CC(=O)NC(Cc2ccccc2)C(=O)CCl)c1=O
InChIInChI=1S/C22H21ClN4O3.ClH/c23-12-19(28)18(11-15-7-3-1-4-8-15)26-20(29)14-27-21(16-9-5-2-6-10-16)25-13-17(24)22(27)30;/h1-10,13,18H,11-12,14,24H2,(H,26,29);1H
InChIKeySYMKGFATQDUONE-UHFFFAOYSA-N
MW461.35 g/mol
LogP2.45
Rot. Bonds8

About 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride

2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride (PubChem CID 23073095) has the molecular formula C22H22Cl2N4O3 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride
PubChem CID23073095
Molecular FormulaC22H22Cl2N4O3
Molecular Weight461.35 g/mol
Exact Mass460.11
IUPAC Name2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride
SMILESCl.Nc1cnc(-c2ccccc2)n(CC(=O)NC(Cc2ccccc2)C(=O)CCl)c1=O
InChIInChI=1S/C22H21ClN4O3.ClH/c23-12-19(28)18(11-15-7-3-1-4-8-15)26-20(29)14-27-21(16-9-5-2-6-10-16)25-13-17(24)22(27)30;/h1-10,13,18H,11-12,14,24H2,(H,26,29);1H
InChIKeySYMKGFATQDUONE-UHFFFAOYSA-N
XLogP2.45
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 139926225
4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide
CID 19390780
(3R)-3-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]butanoic acid
CID 59601425
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxobutan-2-yl]acetamide
CID 10343847
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
5-amino-3-ethyl-2-phenylpyrimidin-4-one
CID 142150643
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
methyl (2R)-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 11222698
2-[5-[(benzylsulfamoylamino)methyl]-6-oxo-2-phenylpyrimidin-1-yl]-N-(3,4-dioxo-1-phenyl-7-pyridin-2-yloxyheptan-2-yl)acetamide
CID 18366646
propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 18391315

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride (CID 23073095) is 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride is Cl.Nc1cnc(-c2ccccc2)n(CC(=O)NC(Cc2ccccc2)C(=O)CCl)c1=O.
What is the InChIKey of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride?
The InChIKey is SYMKGFATQDUONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3.ClH/c23-12-19(28)18(11-15-7-3-1-4-8-15)26-20(29)14-27-21(16-9-5-2-6-10-16)25-13-17(24)22(27)30;/h1-10,13,18H,11-12,14,24H2,(H,26,29);1H.
What are the key properties of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride?
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride has a molecular weight of 461.35 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 23073095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).