3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

C19H20IN3O3 — CID 89200898

IUPAC3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(CI)c1=O
InChIInChI=1S/C19H20IN3O3/c1-5-22-16(15(11(2)3)18(25)23(10-20)19(22)26)17(24)14-7-12(4)6-13(8-14)9-21/h6-8,11H,5,10H2,1-4H3
InChIKeyYOBUFPWDTJOUMN-UHFFFAOYSA-N
MW465.29 g/mol
LogP2.96
Rot. Bonds5

About 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile

3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 89200898) has the molecular formula C19H20IN3O3 and a molecular weight of 465.29 g/mol. Its IUPAC name is 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
PubChem CID89200898
Molecular FormulaC19H20IN3O3
Molecular Weight465.29 g/mol
Exact Mass465.05
IUPAC Name3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile
SMILESCCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(CI)c1=O
InChIInChI=1S/C19H20IN3O3/c1-5-22-16(15(11(2)3)18(25)23(10-20)19(22)26)17(24)14-7-12(4)6-13(8-14)9-21/h6-8,11H,5,10H2,1-4H3
InChIKeyYOBUFPWDTJOUMN-UHFFFAOYSA-N
XLogP2.96
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile (CID 89200898) is 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)n(CI)c1=O.
What is the InChIKey of 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is YOBUFPWDTJOUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O3/c1-5-22-16(15(11(2)3)18(25)23(10-20)19(22)26)17(24)14-7-12(4)6-13(8-14)9-21/h6-8,11H,5,10H2,1-4H3.
What are the key properties of 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile?
3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 465.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-1-(iodomethyl)-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 89200898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).