2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H28N2O4 — CID 110843468

IUPAC2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OC3CCCC3)cc2)NC(=O)N1
InChIInChI=1S/C21H28N2O4/c1-13(2)12-26-20(24)18-14(3)22-21(25)23-19(18)15-8-10-17(11-9-15)27-16-6-4-5-7-16/h8-11,13,16,19H,4-7,12H2,1-3H3,(H2,22,23,25)
InChIKeyIPAICOMFNSAQIE-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.84
Rot. Bonds6

About 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843468) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843468
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OC3CCCC3)cc2)NC(=O)N1
InChIInChI=1S/C21H28N2O4/c1-13(2)12-26-20(24)18-14(3)22-21(25)23-19(18)15-8-10-17(11-9-15)27-16-6-4-5-7-16/h8-11,13,16,19H,4-7,12H2,1-3H3,(H2,22,23,25)
InChIKeyIPAICOMFNSAQIE-UHFFFAOYSA-N
XLogP3.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843468) is 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(OC3CCCC3)cc2)NC(=O)N1.
What is the InChIKey of 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IPAICOMFNSAQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13(2)12-26-20(24)18-14(3)22-21(25)23-19(18)15-8-10-17(11-9-15)27-16-6-4-5-7-16/h8-11,13,16,19H,4-7,12H2,1-3H3,(H2,22,23,25).
What are the key properties of 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).