N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide

C17H17ClN4O3 — CID 17439527

IUPACN-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H17ClN4O3/c1-3-21-10-13(8-19)16(24)22(17(21)25)11-15(23)20(2)9-12-4-6-14(18)7-5-12/h4-7,10H,3,9,11H2,1-2H3
InChIKeyBLICCMHNRUVSNA-UHFFFAOYSA-N
MW360.80 g/mol
LogP1.21
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide

N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide (PubChem CID 17439527) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
PubChem CID17439527
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C17H17ClN4O3/c1-3-21-10-13(8-19)16(24)22(17(21)25)11-15(23)20(2)9-12-4-6-14(18)7-5-12/h4-7,10H,3,9,11H2,1-2H3
InChIKeyBLICCMHNRUVSNA-UHFFFAOYSA-N
XLogP1.21
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide with MolForge

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Related Compounds

3-[2-(4-butan-2-ylphenyl)-2-oxoethyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 24600830
N-[(5-chlorothiophen-2-yl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 87019238
N-(2-cyanoethyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 39020433
N-[(4-chlorophenyl)methyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31988955
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
N-[(4-cyanophenyl)methyl]-N-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 39861104
methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate
CID 33231892
N-[(4-chlorophenyl)methyl]-N-methyl-2-methylsulfanylacetamide
CID 112790205
4-[[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
CID 38744872
4-amino-N-[(4-chlorophenyl)methyl]-N,3,3-trimethylbutanamide
CID 115157372
5-amino-3-[(4-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63800452

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide (CID 17439527) is N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide is CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide?
The InChIKey is BLICCMHNRUVSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-3-21-10-13(8-19)16(24)22(17(21)25)11-15(23)20(2)9-12-4-6-14(18)7-5-12/h4-7,10H,3,9,11H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide?
N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide has a molecular weight of 360.80 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide is sourced from PubChem (CID 17439527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).