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

C20H22N4O5 — CID 89469291

IUPAC2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)n(C)c(=O)n2CCOC(N)=O)c1
InChIInChI=1S/C20H22N4O5/c1-11(2)15-16(17(25)14-8-12(3)7-13(9-14)10-21)24(5-6-29-19(22)27)20(28)23(4)18(15)26/h7-9,11H,5-6H2,1-4H3,(H2,22,27)
InChIKeyYVYNYBUZSGCKAK-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.18
Rot. Bonds6

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

2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate (PubChem CID 89469291) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate
PubChem CID89469291
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate
SMILESCc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)n(C)c(=O)n2CCOC(N)=O)c1
InChIInChI=1S/C20H22N4O5/c1-11(2)15-16(17(25)14-8-12(3)7-13(9-14)10-21)24(5-6-29-19(22)27)20(28)23(4)18(15)26/h7-9,11H,5-6H2,1-4H3,(H2,22,27)
InChIKeyYVYNYBUZSGCKAK-UHFFFAOYSA-N
XLogP1.18
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate 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 acetate
CID 89469289
[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-[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
[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
2-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetamide;4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]butanamide;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;ethyl 4-[6-(3-cyano-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]butanoate;3-[3-(isocyanomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
CID 161195049
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
3-(1-aminoethenyl)-5-methylbenzonitrile
CID 59686855

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 carbamate?
The IUPAC name of 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate (CID 89469291) is 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate.
What is the SMILES notation for 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate?
The canonical SMILES for 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate is Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)n(C)c(=O)n2CCOC(N)=O)c1.
What is the InChIKey of 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate?
The InChIKey is YVYNYBUZSGCKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11(2)15-16(17(25)14-8-12(3)7-13(9-14)10-21)24(5-6-29-19(22)27)20(28)23(4)18(15)26/h7-9,11H,5-6H2,1-4H3,(H2,22,27).
What are the key properties of 2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate?
2-[6-(3-cyano-5-methylbenzoyl)-3-methyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]ethyl carbamate has a molecular weight of 398.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 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 carbamate is sourced from PubChem (CID 89469291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).