ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

C36H36N2O4 — CID 42627824

IUPACethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)NC1c1cccc2ccccc12
InChIInChI=1S/C36H36N2O4/c1-3-41-35(39)33-24(2)38(36(40)37-34(33)32-15-9-13-28-12-7-8-14-31(28)32)23-30-21-20-29(42-30)22-25-16-18-27(19-17-25)26-10-5-4-6-11-26/h4-19,29-30,34H,3,20-23H2,1-2H3,(H,37,40)/t29-,30-,34?/m0/s1
InChIKeyVFNACJMHZDWDPH-KHALJUIGSA-N
MW560.69 g/mol
LogP7.20
Rot. Bonds8

About ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42627824) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42627824
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Nameethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)NC1c1cccc2ccccc12
InChIInChI=1S/C36H36N2O4/c1-3-41-35(39)33-24(2)38(36(40)37-34(33)32-15-9-13-28-12-7-8-14-31(28)32)23-30-21-20-29(42-30)22-25-16-18-27(19-17-25)26-10-5-4-6-11-26/h4-19,29-30,34H,3,20-23H2,1-2H3,(H,37,40)/t29-,30-,34?/m0/s1
InChIKeyVFNACJMHZDWDPH-KHALJUIGSA-N
XLogP7.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42627824) is ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)NC1c1cccc2ccccc12.
What is the InChIKey of ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VFNACJMHZDWDPH-KHALJUIGSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-3-41-35(39)33-24(2)38(36(40)37-34(33)32-15-9-13-28-12-7-8-14-31(28)32)23-30-21-20-29(42-30)22-25-16-18-27(19-17-25)26-10-5-4-6-11-26/h4-19,29-30,34H,3,20-23H2,1-2H3,(H,37,40)/t29-,30-,34?/m0/s1.
What are the key properties of ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-naphthalen-1-yl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42627824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).