ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate

C21H19N3O4 — CID 44968221

IUPACethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc3ncnc(NCc4ccc(C)o4)c3c2)o1
InChIInChI=1S/C21H19N3O4/c1-3-26-21(25)19-9-8-18(28-19)14-5-7-17-16(10-14)20(24-12-23-17)22-11-15-6-4-13(2)27-15/h4-10,12H,3,11H2,1-2H3,(H,22,23,24)
InChIKeyBKEHPTYEPZEIFM-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.58
Rot. Bonds6

About ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate

ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate (PubChem CID 44968221) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate
PubChem CID44968221
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc3ncnc(NCc4ccc(C)o4)c3c2)o1
InChIInChI=1S/C21H19N3O4/c1-3-26-21(25)19-9-8-18(28-19)14-5-7-17-16(10-14)20(24-12-23-17)22-11-15-6-4-13(2)27-15/h4-10,12H,3,11H2,1-2H3,(H,22,23,24)
InChIKeyBKEHPTYEPZEIFM-UHFFFAOYSA-N
XLogP4.58
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate (CID 44968221) is ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate is CCOC(=O)c1ccc(-c2ccc3ncnc(NCc4ccc(C)o4)c3c2)o1.
What is the InChIKey of ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate?
The InChIKey is BKEHPTYEPZEIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-3-26-21(25)19-9-8-18(28-19)14-5-7-17-16(10-14)20(24-12-23-17)22-11-15-6-4-13(2)27-15/h4-10,12H,3,11H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate?
ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-carboxylate is sourced from PubChem (CID 44968221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).