2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide

C22H20ClN5O2 — CID 134290796

IUPAC2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)NCC#N)cn1Cc1ccccc1
InChIInChI=1S/C22H20ClN5O2/c1-15-18(23)8-5-9-19(15)26-22-27-21(30)17(12-20(29)25-11-10-24)14-28(22)13-16-6-3-2-4-7-16/h2-9,14H,11-13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyMXEQDNNPCNUEQC-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.18
Rot. Bonds7

About 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide (PubChem CID 134290796) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide
PubChem CID134290796
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)NCC#N)cn1Cc1ccccc1
InChIInChI=1S/C22H20ClN5O2/c1-15-18(23)8-5-9-19(15)26-22-27-21(30)17(12-20(29)25-11-10-24)14-28(22)13-16-6-3-2-4-7-16/h2-9,14H,11-13H2,1H3,(H,25,29)(H,26,27,30)
InChIKeyMXEQDNNPCNUEQC-UHFFFAOYSA-N
XLogP3.18
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxetan-3-yl)acetamide
CID 134291313
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
CID 134290301
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide
CID 134290413
5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290153
1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one
CID 159303713
ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate
CID 163928985
1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid
CID 160501950
2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 145173983
1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290212
1-benzyl-N,N-dimethyl-2-(2-methylanilino)-4-oxopyrimidine-5-carboxamide
CID 134290420
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide (CID 134290796) is 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide is Cc1c(Cl)cccc1Nc1nc(=O)c(CC(=O)NCC#N)cn1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide?
The InChIKey is MXEQDNNPCNUEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-15-18(23)8-5-9-19(15)26-22-27-21(30)17(12-20(29)25-11-10-24)14-28(22)13-16-6-3-2-4-7-16/h2-9,14H,11-13H2,1H3,(H,25,29)(H,26,27,30).
What are the key properties of 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide?
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide has a molecular weight of 421.89 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 134290796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).