methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate

C27H36N4O4 — CID 135971403

IUPACmethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N/C(=N\CCCCCNC(=O)OC(C)(C)C)N1c1ccccc1
InChIInChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)29-18-12-6-11-17-28-25-30-22-16-10-9-15-21(22)23(19-24(32)34-4)31(25)20-13-7-5-8-14-20/h5,7-10,13-16,23H,6,11-12,17-19H2,1-4H3,(H,28,30)(H,29,33)
InChIKeyBCKICSSPDNUGHL-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.27
Rot. Bonds9

About methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate

methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 135971403) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID135971403
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Namemethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N/C(=N\CCCCCNC(=O)OC(C)(C)C)N1c1ccccc1
InChIInChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)29-18-12-6-11-17-28-25-30-22-16-10-9-15-21(22)23(19-24(32)34-4)31(25)20-13-7-5-8-14-20/h5,7-10,13-16,23H,6,11-12,17-19H2,1-4H3,(H,28,30)(H,29,33)
InChIKeyBCKICSSPDNUGHL-UHFFFAOYSA-N
XLogP5.27
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate (CID 135971403) is methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2N/C(=N\CCCCCNC(=O)OC(C)(C)C)N1c1ccccc1.
What is the InChIKey of methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is BCKICSSPDNUGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)29-18-12-6-11-17-28-25-30-22-16-10-9-15-21(22)23(19-24(32)34-4)31(25)20-13-7-5-8-14-20/h5,7-10,13-16,23H,6,11-12,17-19H2,1-4H3,(H,28,30)(H,29,33).
What are the key properties of methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate?
methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 480.61 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 135971403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).