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

C22H34N4O2 — CID 135693568

IUPACmethyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)CCC/N=C1/N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC
InChIInChI=1S/C22H34N4O2/c1-6-25(7-2)16-12-15-23-22-24-20(18-13-10-9-11-14-18)19(21(27)28-5)17(4)26(22)8-3/h9-11,13-14,20H,6-8,12,15-16H2,1-5H3,(H,23,24)/t20-/m0/s1
InChIKeyWTFYOZSZGJNBKT-FQEVSTJZSA-N
MW386.54 g/mol
LogP3.19
Rot. Bonds9

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

methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135693568) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135693568
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Namemethyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)CCC/N=C1/N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC
InChIInChI=1S/C22H34N4O2/c1-6-25(7-2)16-12-15-23-22-24-20(18-13-10-9-11-14-18)19(21(27)28-5)17(4)26(22)8-3/h9-11,13-14,20H,6-8,12,15-16H2,1-5H3,(H,23,24)/t20-/m0/s1
InChIKeyWTFYOZSZGJNBKT-FQEVSTJZSA-N
XLogP3.19
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.19
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)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 135693568) is methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCN(CC)CCC/N=C1/N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC.
What is the InChIKey of methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WTFYOZSZGJNBKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-6-25(7-2)16-12-15-23-22-24-20(18-13-10-9-11-14-18)19(21(27)28-5)17(4)26(22)8-3/h9-11,13-14,20H,6-8,12,15-16H2,1-5H3,(H,23,24)/t20-/m0/s1.
What are the key properties of methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[3-(diethylamino)propylimino]-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135693568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).