tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate

C18H24N4O3 — CID 69465845

IUPACtert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate
SMILESCOc1ccc2nc(N3CCNCC3)nc(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)25-16(23)15-13-11-12(24-4)5-6-14(13)20-17(21-15)22-9-7-19-8-10-22/h5-6,11,19H,7-10H2,1-4H3
InChIKeyBXPOLCQVDMCUCH-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate

tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate (PubChem CID 69465845) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate
PubChem CID69465845
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nametert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate
SMILESCOc1ccc2nc(N3CCNCC3)nc(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)25-16(23)15-13-11-12(24-4)5-6-14(13)20-17(21-15)22-9-7-19-8-10-22/h5-6,11,19H,7-10H2,1-4H3
InChIKeyBXPOLCQVDMCUCH-UHFFFAOYSA-N
XLogP2.00
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate?
The IUPAC name of tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate (CID 69465845) is tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate.
What is the SMILES notation for tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate?
The canonical SMILES for tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate is COc1ccc2nc(N3CCNCC3)nc(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate?
The InChIKey is BXPOLCQVDMCUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-18(2,3)25-16(23)15-13-11-12(24-4)5-6-14(13)20-17(21-15)22-9-7-19-8-10-22/h5-6,11,19H,7-10H2,1-4H3.
What are the key properties of tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate?
tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate is sourced from PubChem (CID 69465845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).