methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate

C27H36N4O4 — CID 25112129

IUPACmethyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N=C(Nc2ccccc2)N1CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)28-17-11-6-12-18-31-23(19-24(32)34-4)21-15-9-10-16-22(21)30-25(31)29-20-13-7-5-8-14-20/h5,7-10,13-16,23H,6,11-12,17-19H2,1-4H3,(H,28,33)(H,29,30)
InChIKeyBIOCZOLYBIUAMN-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.40
Rot. Bonds9

About methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate

methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate (PubChem CID 25112129) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate
PubChem CID25112129
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Namemethyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N=C(Nc2ccccc2)N1CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)28-17-11-6-12-18-31-23(19-24(32)34-4)21-15-9-10-16-22(21)30-25(31)29-20-13-7-5-8-14-20/h5,7-10,13-16,23H,6,11-12,17-19H2,1-4H3,(H,28,33)(H,29,30)
InChIKeyBIOCZOLYBIUAMN-UHFFFAOYSA-N
XLogP5.40
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate (CID 25112129) is methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2N=C(Nc2ccccc2)N1CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate?
The InChIKey is BIOCZOLYBIUAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)28-17-11-6-12-18-31-23(19-24(32)34-4)21-15-9-10-16-22(21)30-25(31)29-20-13-7-5-8-14-20/h5,7-10,13-16,23H,6,11-12,17-19H2,1-4H3,(H,28,33)(H,29,30).
What are the key properties of methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate?
methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate has a molecular weight of 480.61 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-anilino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 25112129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).