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

C23H27N3O3 — CID 135693560

IUPACmethyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N/Cc1ccc(OC)cc1
InChIInChI=1S/C23H27N3O3/c1-5-26-16(2)20(22(27)29-4)21(18-9-7-6-8-10-18)25-23(26)24-15-17-11-13-19(28-3)14-12-17/h6-14,21H,5,15H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyMXMVPLNPTJXFNM-NRFANRHFSA-N
MW393.49 g/mol
LogP3.66
Rot. Bonds6

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

methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135693560) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135693560
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namemethyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N/Cc1ccc(OC)cc1
InChIInChI=1S/C23H27N3O3/c1-5-26-16(2)20(22(27)29-4)21(18-9-7-6-8-10-18)25-23(26)24-15-17-11-13-19(28-3)14-12-17/h6-14,21H,5,15H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyMXMVPLNPTJXFNM-NRFANRHFSA-N
XLogP3.66
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 135693560) is methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N/Cc1ccc(OC)cc1.
What is the InChIKey of methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MXMVPLNPTJXFNM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-5-26-16(2)20(22(27)29-4)21(18-9-7-6-8-10-18)25-23(26)24-15-17-11-13-19(28-3)14-12-17/h6-14,21H,5,15H2,1-4H3,(H,24,25)/t21-/m0/s1.
What are the key properties of methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-ethyl-2-[(4-methoxyphenyl)methylimino]-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135693560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).