(2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C19H23IN2O3 — CID 3791762

IUPAC(2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2C)C(c2ccccc2I)NC(=O)N1C
InChIInChI=1S/C19H23IN2O3/c1-11-7-6-10-15(11)25-18(23)16-12(2)22(3)19(24)21-17(16)13-8-4-5-9-14(13)20/h4-5,8-9,11,15,17H,6-7,10H2,1-3H3,(H,21,24)
InChIKeyDEMDCHDYXITHLI-UHFFFAOYSA-N
MW454.31 g/mol
LogP3.99
Rot. Bonds3

About (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

(2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3791762) has the molecular formula C19H23IN2O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name(2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3791762
Molecular FormulaC19H23IN2O3
Molecular Weight454.31 g/mol
Exact Mass454.08
IUPAC Name(2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2C)C(c2ccccc2I)NC(=O)N1C
InChIInChI=1S/C19H23IN2O3/c1-11-7-6-10-15(11)25-18(23)16-12(2)22(3)19(24)21-17(16)13-8-4-5-9-14(13)20/h4-5,8-9,11,15,17H,6-7,10H2,1-3H3,(H,21,24)
InChIKeyDEMDCHDYXITHLI-UHFFFAOYSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3791762) is (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCC2C)C(c2ccccc2I)NC(=O)N1C.
What is the InChIKey of (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DEMDCHDYXITHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN2O3/c1-11-7-6-10-15(11)25-18(23)16-12(2)22(3)19(24)21-17(16)13-8-4-5-9-14(13)20/h4-5,8-9,11,15,17H,6-7,10H2,1-3H3,(H,21,24).
What are the key properties of (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
(2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 454.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclopentyl) 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3791762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).