propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H28N2O4 — CID 110843476

IUPACpropan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC(C)C)C(c2ccc(OC3CCCC3)cc2)NC(=O)N1
InChIInChI=1S/C21H28N2O4/c1-4-17-18(20(24)26-13(2)3)19(23-21(25)22-17)14-9-11-16(12-10-14)27-15-7-5-6-8-15/h9-13,15,19H,4-8H2,1-3H3,(H2,22,23,25)
InChIKeyAHGJCRKBMZBMAY-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.98
Rot. Bonds6

About propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843476) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843476
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namepropan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC(C)C)C(c2ccc(OC3CCCC3)cc2)NC(=O)N1
InChIInChI=1S/C21H28N2O4/c1-4-17-18(20(24)26-13(2)3)19(23-21(25)22-17)14-9-11-16(12-10-14)27-15-7-5-6-8-15/h9-13,15,19H,4-8H2,1-3H3,(H2,22,23,25)
InChIKeyAHGJCRKBMZBMAY-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843476) is propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OC(C)C)C(c2ccc(OC3CCCC3)cc2)NC(=O)N1.
What is the InChIKey of propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AHGJCRKBMZBMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-17-18(20(24)26-13(2)3)19(23-21(25)22-17)14-9-11-16(12-10-14)27-15-7-5-6-8-15/h9-13,15,19H,4-8H2,1-3H3,(H2,22,23,25).
What are the key properties of propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).