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

C22H26N4O5 — CID 71035448

IUPAC[4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate
SMILESCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(COC(=O)C(C)N)c1=O
InChIInChI=1S/C22H26N4O5/c1-6-25-18(19(27)16-8-13(4)7-15(9-16)10-23)17(12(2)3)20(28)26(22(25)30)11-31-21(29)14(5)24/h7-9,12,14H,6,11,24H2,1-5H3
InChIKeyHRUFARWLJAVODA-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.41
Rot. Bonds7

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

[4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate (PubChem CID 71035448) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate.

Molecular Properties

Compound Name[4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate
PubChem CID71035448
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name[4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate
SMILESCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(COC(=O)C(C)N)c1=O
InChIInChI=1S/C22H26N4O5/c1-6-25-18(19(27)16-8-13(4)7-15(9-16)10-23)17(12(2)3)20(28)26(22(25)30)11-31-21(29)14(5)24/h7-9,12,14H,6,11,24H2,1-5H3
InChIKeyHRUFARWLJAVODA-UHFFFAOYSA-N
XLogP1.41
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 89200898
2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate
CID 89469291
2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl acetate
CID 89469289
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-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile
CID 58203464
[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-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile
CID 67300250
3-cyano-N-methoxy-5-methylbenzamide
CID 141176144
6-(3,5-dimethylbenzoyl)-1-(2-hydroxyethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203503
2-chloro-6-methylpyridine-4-carboxylic acid;(2-chloro-6-methyl-4-pyridinyl)methanol;3-[3-[(2-chloro-6-methyl-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;(2-chloro-6-methyl-4-pyridinyl)methyl methanesulfonate;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
CID 158175523
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

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate?
The IUPAC name of [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate (CID 71035448) is [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate.
What is the SMILES notation for [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate?
The canonical SMILES for [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate is CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(COC(=O)C(C)N)c1=O.
What is the InChIKey of [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate?
The InChIKey is HRUFARWLJAVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-6-25-18(19(27)16-8-13(4)7-15(9-16)10-23)17(12(2)3)20(28)26(22(25)30)11-31-21(29)14(5)24/h7-9,12,14H,6,11,24H2,1-5H3.
What are the key properties of [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate?
[4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate has a molecular weight of 426.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-5-methylbenzoyl)-3-ethyl-2,6-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl 2-aminopropanoate is sourced from PubChem (CID 71035448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).