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

C25H31N3O5 — CID 135871465

IUPACmethyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N/Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H31N3O5/c1-7-28-16(2)21(24(29)33-6)22(18-11-9-8-10-12-18)27-25(28)26-15-17-13-19(30-3)23(32-5)20(14-17)31-4/h8-14,22H,7,15H2,1-6H3,(H,26,27)/t22-/m0/s1
InChIKeyAMIXCINAFZZVCH-QFIPXVFZSA-N
MW453.54 g/mol
LogP3.68
Rot. Bonds8

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

methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135871465) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135871465
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Namemethyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N/Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H31N3O5/c1-7-28-16(2)21(24(29)33-6)22(18-11-9-8-10-12-18)27-25(28)26-15-17-13-19(30-3)23(32-5)20(14-17)31-4/h8-14,22H,7,15H2,1-6H3,(H,26,27)/t22-/m0/s1
InChIKeyAMIXCINAFZZVCH-QFIPXVFZSA-N
XLogP3.68
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate (CID 135871465) is methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N/Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AMIXCINAFZZVCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-7-28-16(2)21(24(29)33-6)22(18-11-9-8-10-12-18)27-25(28)26-15-17-13-19(30-3)23(32-5)20(14-17)31-4/h8-14,22H,7,15H2,1-6H3,(H,26,27)/t22-/m0/s1.
What are the key properties of methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-ethyl-4-methyl-6-phenyl-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135871465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).