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

C28H28N2O5 — CID 110844413

IUPACpropan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)C(c3ccc(OCc4ccccc4)cc3)NC(=O)N2)cc1
InChIInChI=1S/C28H28N2O5/c1-18(2)35-27(31)24-25(20-9-13-22(33-3)14-10-20)29-28(32)30-26(24)21-11-15-23(16-12-21)34-17-19-7-5-4-6-8-19/h4-16,18,26H,17H2,1-3H3,(H2,29,30,32)
InChIKeyGLBDQBUKYNPXMV-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.99
Rot. Bonds8

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

propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844413) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844413
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Namepropan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)C(c3ccc(OCc4ccccc4)cc3)NC(=O)N2)cc1
InChIInChI=1S/C28H28N2O5/c1-18(2)35-27(31)24-25(20-9-13-22(33-3)14-10-20)29-28(32)30-26(24)21-11-15-23(16-12-21)34-17-19-7-5-4-6-8-19/h4-16,18,26H,17H2,1-3H3,(H2,29,30,32)
InChIKeyGLBDQBUKYNPXMV-UHFFFAOYSA-N
XLogP4.99
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844413) is propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2=C(C(=O)OC(C)C)C(c3ccc(OCc4ccccc4)cc3)NC(=O)N2)cc1.
What is the InChIKey of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GLBDQBUKYNPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-18(2)35-27(31)24-25(20-9-13-22(33-3)14-10-20)29-28(32)30-26(24)21-11-15-23(16-12-21)34-17-19-7-5-4-6-8-19/h4-16,18,26H,17H2,1-3H3,(H2,29,30,32).
What are the key properties of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).