methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate

C27H35FN4O2 — CID 135871459

IUPACmethyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)CCC/N=C1\N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIInChI=1S/C27H35FN4O2/c1-5-31(6-2)17-11-16-29-27-30-25(22-14-10-15-23(28)18-22)24(26(33)34-4)20(3)32(27)19-21-12-8-7-9-13-21/h7-10,12-15,18,25H,5-6,11,16-17,19H2,1-4H3,(H,29,30)/t25-/m0/s1
InChIKeyXDOMZLKSZGWQDP-VWLOTQADSA-N
MW466.60 g/mol
LogP4.51
Rot. Bonds10

About methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135871459) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135871459
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Namemethyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)CCC/N=C1\N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIInChI=1S/C27H35FN4O2/c1-5-31(6-2)17-11-16-29-27-30-25(22-14-10-15-23(28)18-22)24(26(33)34-4)20(3)32(27)19-21-12-8-7-9-13-21/h7-10,12-15,18,25H,5-6,11,16-17,19H2,1-4H3,(H,29,30)/t25-/m0/s1
InChIKeyXDOMZLKSZGWQDP-VWLOTQADSA-N
XLogP4.51
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.51
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-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate (CID 135871459) is methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate is CCN(CC)CCC/N=C1\N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1.
What is the InChIKey of methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XDOMZLKSZGWQDP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-5-31(6-2)17-11-16-29-27-30-25(22-14-10-15-23(28)18-22)24(26(33)34-4)20(3)32(27)19-21-12-8-7-9-13-21/h7-10,12-15,18,25H,5-6,11,16-17,19H2,1-4H3,(H,29,30)/t25-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 4.51, 10 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-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135871459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).