ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate

C23H25N3O4 — CID 139560938

IUPACethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2ccccc12
InChIInChI=1S/C23H25N3O4/c1-5-29-21(27)19-17-11-6-7-12-18(17)25-20(26-19)16-10-8-9-15(13-16)14-24-22(28)30-23(2,3)4/h6-13H,5,14H2,1-4H3,(H,24,28)
InChIKeyLFZXGUKRCJFVDV-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.50
Rot. Bonds5

About ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate

ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate (PubChem CID 139560938) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate
PubChem CID139560938
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2ccccc12
InChIInChI=1S/C23H25N3O4/c1-5-29-21(27)19-17-11-6-7-12-18(17)25-20(26-19)16-10-8-9-15(13-16)14-24-22(28)30-23(2,3)4/h6-13H,5,14H2,1-4H3,(H,24,28)
InChIKeyLFZXGUKRCJFVDV-UHFFFAOYSA-N
XLogP4.50
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate?
The IUPAC name of ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate (CID 139560938) is ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate is CCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2ccccc12.
What is the InChIKey of ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate?
The InChIKey is LFZXGUKRCJFVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-29-21(27)19-17-11-6-7-12-18(17)25-20(26-19)16-10-8-9-15(13-16)14-24-22(28)30-23(2,3)4/h6-13H,5,14H2,1-4H3,(H,24,28).
What are the key properties of ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate?
ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]quinazoline-4-carboxylate is sourced from PubChem (CID 139560938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).