methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C28H29N3O3 — CID 135871448

IUPACmethyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2ccc(OC)cc2)N[C@H]1c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-20-25(27(32)34-3)26(23-12-8-5-9-13-23)30-28(31(20)19-22-10-6-4-7-11-22)29-18-21-14-16-24(33-2)17-15-21/h4-17,26H,18-19H2,1-3H3,(H,29,30)/t26-/m0/s1
InChIKeyAKQOTACIANWRTH-SANMLTNESA-N
MW455.56 g/mol
LogP4.84
Rot. Bonds7

About methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135871448) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135871448
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Namemethyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2ccc(OC)cc2)N[C@H]1c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-20-25(27(32)34-3)26(23-12-8-5-9-13-23)30-28(31(20)19-22-10-6-4-7-11-22)29-18-21-14-16-24(33-2)17-15-21/h4-17,26H,18-19H2,1-3H3,(H,29,30)/t26-/m0/s1
InChIKeyAKQOTACIANWRTH-SANMLTNESA-N
XLogP4.84
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 135871448) is methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2ccc(OC)cc2)N[C@H]1c1ccccc1.
What is the InChIKey of methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AKQOTACIANWRTH-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20-25(27(32)34-3)26(23-12-8-5-9-13-23)30-28(31(20)19-22-10-6-4-7-11-22)29-18-21-14-16-24(33-2)17-15-21/h4-17,26H,18-19H2,1-3H3,(H,29,30)/t26-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135871448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).