2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate

C61H65N13O9 — CID 161164475

IUPAC2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)o1.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)o3)nc(NCCc3ccccc3)c2cc1OC.COc1cc2nc(NCCN)nc(NCCc3ccccc3)c2cc1OC
InChIInChI=1S/C30H30N6O4.C20H25N5O2.C11H10N2O3/c1-38-25-18-22-23(19-26(25)39-2)33-30(34-27(22)31-17-15-20-10-5-3-6-11-20)32-16-9-14-24(37)29-36-35-28(40-29)21-12-7-4-8-13-21;1-26-17-12-15-16(13-18(17)27-2)24-20(23-11-9-21)25-19(15)22-10-8-14-6-4-3-5-7-14;1-2-15-11(14)10-13-12-9(16-10)8-6-4-3-5-7-8/h3-8,10-13,18-19H,9,14-17H2,1-2H3,(H2,31,32,33,34);3-7,12-13H,8-11,21H2,1-2H3,(H2,22,23,24,25);3-7H,2H2,1H3
InChIKeyUQINKZHYJNSMPD-UHFFFAOYSA-N
MW1124.27 g/mol
LogP10.01
Rot. Bonds25

About 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate

2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 161164475) has the molecular formula C61H65N13O9 and a molecular weight of 1124.27 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID161164475
Molecular FormulaC61H65N13O9
Molecular Weight1124.27 g/mol
Exact Mass1123.50
IUPAC Name2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)o1.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)o3)nc(NCCc3ccccc3)c2cc1OC.COc1cc2nc(NCCN)nc(NCCc3ccccc3)c2cc1OC
InChIInChI=1S/C30H30N6O4.C20H25N5O2.C11H10N2O3/c1-38-25-18-22-23(19-26(25)39-2)33-30(34-27(22)31-17-15-20-10-5-3-6-11-20)32-16-9-14-24(37)29-36-35-28(40-29)21-12-7-4-8-13-21;1-26-17-12-15-16(13-18(17)27-2)24-20(23-11-9-21)25-19(15)22-10-8-14-6-4-3-5-7-14;1-2-15-11(14)10-13-12-9(16-10)8-6-4-3-5-7-8/h3-8,10-13,18-19H,9,14-17H2,1-2H3,(H2,31,32,33,34);3-7,12-13H,8-11,21H2,1-2H3,(H2,22,23,24,25);3-7H,2H2,1H3
InChIKeyUQINKZHYJNSMPD-UHFFFAOYSA-N
XLogP10.01
TPSA283.83 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.27
LogP ≤ 510.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate (CID 161164475) is 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccccc2)o1.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)o3)nc(NCCc3ccccc3)c2cc1OC.COc1cc2nc(NCCN)nc(NCCc3ccccc3)c2cc1OC.
What is the InChIKey of 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is UQINKZHYJNSMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4.C20H25N5O2.C11H10N2O3/c1-38-25-18-22-23(19-26(25)39-2)33-30(34-27(22)31-17-15-20-10-5-3-6-11-20)32-16-9-14-24(37)29-36-35-28(40-29)21-12-7-4-8-13-21;1-26-17-12-15-16(13-18(17)27-2)24-20(23-11-9-21)25-19(15)22-10-8-14-6-4-3-5-7-14;1-2-15-11(14)10-13-12-9(16-10)8-6-4-3-5-7-8/h3-8,10-13,18-19H,9,14-17H2,1-2H3,(H2,31,32,33,34);3-7,12-13H,8-11,21H2,1-2H3,(H2,22,23,24,25);3-7H,2H2,1H3.
What are the key properties of 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate?
2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 1124.27 g/mol, XLogP of 10.01, 25 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 161164475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).