2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate

C21H23N3O5 — CID 89469289

IUPAC2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate
SMILESCC(=O)OCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C21H23N3O5/c1-12(2)17-18(19(26)16-9-13(3)8-15(10-16)11-22)24(6-7-29-14(4)25)21(28)23(5)20(17)27/h8-10,12H,6-7H2,1-5H3
InChIKeyPHEPCWBXIGCOPS-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.64
Rot. Bonds6

About 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate

2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate (PubChem CID 89469289) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate
PubChem CID89469289
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate
SMILESCC(=O)OCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C21H23N3O5/c1-12(2)17-18(19(26)16-9-13(3)8-15(10-16)11-22)24(6-7-29-14(4)25)21(28)23(5)20(17)27/h8-10,12H,6-7H2,1-5H3
InChIKeyPHEPCWBXIGCOPS-UHFFFAOYSA-N
XLogP1.64
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate with MolForge

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Related Compounds

2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate
CID 89469291
[4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate
CID 71035448
3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 89200898
3-[3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 59686844
3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 59184781
[3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile
CID 123335505
3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile
CID 58203464
6-(3,5-dimethylbenzoyl)-1-(2-hydroxyethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203503
5-[3-(cyclopropylmethyl)-2-ethenyl-1-methyl-6-oxo-5-propan-2-ylpyridine-4-carbonyl]benzene-1,3-dicarbonitrile
CID 91274704
3-cyano-N-methoxy-5-methylbenzamide
CID 141176144
deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate
CID 158900797
N-(3-cyano-5-methylphenyl)-N-(2,4-dioxo-5-propan-2-yl-1H-pyrimidin-6-yl)acetamide
CID 59184640

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate?
The IUPAC name of 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate (CID 89469289) is 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate?
The canonical SMILES for 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate is CC(=O)OCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(C)c1=O.
What is the InChIKey of 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate?
The InChIKey is PHEPCWBXIGCOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-12(2)17-18(19(26)16-9-13(3)8-15(10-16)11-22)24(6-7-29-14(4)25)21(28)23(5)20(17)27/h8-10,12H,6-7H2,1-5H3.
What are the key properties of 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate?
2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate has a molecular weight of 397.43 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate is sourced from PubChem (CID 89469289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).