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

C26H30F3N3O5 — CID 135871443

IUPACmethyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N/Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H30F3N3O5/c1-7-32-15(2)21(24(33)37-6)22(17-9-8-10-18(13-17)26(27,28)29)31-25(32)30-14-16-11-19(34-3)23(36-5)20(12-16)35-4/h8-13,22H,7,14H2,1-6H3,(H,30,31)/t22-/m0/s1
InChIKeyKVLSYQSEPXALRO-QFIPXVFZSA-N
MW521.54 g/mol
LogP4.70
Rot. Bonds8

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

methyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135871443) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135871443
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Namemethyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N/Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H30F3N3O5/c1-7-32-15(2)21(24(33)37-6)22(17-9-8-10-18(13-17)26(27,28)29)31-25(32)30-14-16-11-19(34-3)23(36-5)20(12-16)35-4/h8-13,22H,7,14H2,1-6H3,(H,30,31)/t22-/m0/s1
InChIKeyKVLSYQSEPXALRO-QFIPXVFZSA-N
XLogP4.70
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.70
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-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate (CID 135871443) is methyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N/Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KVLSYQSEPXALRO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-7-32-15(2)21(24(33)37-6)22(17-9-8-10-18(13-17)26(27,28)29)31-25(32)30-14-16-11-19(34-3)23(36-5)20(12-16)35-4/h8-13,22H,7,14H2,1-6H3,(H,30,31)/t22-/m0/s1.
What are the key properties of methyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 521.54 g/mol, XLogP of 4.70, 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-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135871443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).