ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H30N4O4 — CID 41301004

IUPACethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C27H30N4O4/c1-6-34-26(32)23-18(5)28-27(33)29-25(23)21-15-31(20-10-8-7-9-11-20)30-24(21)19-12-13-22(17(4)14-19)35-16(2)3/h7-16,25H,6H2,1-5H3,(H2,28,29,33)/t25-/m1/s1
InChIKeyOPWWLAPXVGGVIG-RUZDIDTESA-N
MW474.56 g/mol
LogP4.83
Rot. Bonds7

About ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41301004) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41301004
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Nameethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C27H30N4O4/c1-6-34-26(32)23-18(5)28-27(33)29-25(23)21-15-31(20-10-8-7-9-11-20)30-24(21)19-12-13-22(17(4)14-19)35-16(2)3/h7-16,25H,6H2,1-5H3,(H2,28,29,33)/t25-/m1/s1
InChIKeyOPWWLAPXVGGVIG-RUZDIDTESA-N
XLogP4.83
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41301004) is ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)c(C)c1.
What is the InChIKey of ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OPWWLAPXVGGVIG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30N4O4/c1-6-34-26(32)23-18(5)28-27(33)29-25(23)21-15-31(20-10-8-7-9-11-20)30-24(21)19-12-13-22(17(4)14-19)35-16(2)3/h7-16,25H,6H2,1-5H3,(H2,28,29,33)/t25-/m1/s1.
What are the key properties of ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-4-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41301004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).