methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate

C26H33N3O3 — CID 135871442

IUPACmethyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCCOC(C)C)N[C@H]1c1ccccc1
InChIInChI=1S/C26H33N3O3/c1-19(2)32-17-11-16-27-26-28-24(22-14-9-6-10-15-22)23(25(30)31-4)20(3)29(26)18-21-12-7-5-8-13-21/h5-10,12-15,19,24H,11,16-18H2,1-4H3,(H,27,28)/t24-/m0/s1
InChIKeyJPFSDXYZRFCTBE-DEOSSOPVSA-N
MW435.57 g/mol
LogP4.45
Rot. Bonds9

About methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135871442) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135871442
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Namemethyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCCOC(C)C)N[C@H]1c1ccccc1
InChIInChI=1S/C26H33N3O3/c1-19(2)32-17-11-16-27-26-28-24(22-14-9-6-10-15-22)23(25(30)31-4)20(3)29(26)18-21-12-7-5-8-13-21/h5-10,12-15,19,24H,11,16-18H2,1-4H3,(H,27,28)/t24-/m0/s1
InChIKeyJPFSDXYZRFCTBE-DEOSSOPVSA-N
XLogP4.45
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate (CID 135871442) is methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCCOC(C)C)N[C@H]1c1ccccc1.
What is the InChIKey of methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JPFSDXYZRFCTBE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19(2)32-17-11-16-27-26-28-24(22-14-9-6-10-15-22)23(25(30)31-4)20(3)29(26)18-21-12-7-5-8-13-21/h5-10,12-15,19,24H,11,16-18H2,1-4H3,(H,27,28)/t24-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-(3-propan-2-yloxypropylimino)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135871442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).