(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline

C20H26N4O5 — CID 6449169

IUPAC(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline
SMILESCCCOc1nc(N2CCN(C)CC2)nc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H22N4O.C4H4O4/c1-3-12-21-15-13-6-4-5-7-14(13)17-16(18-15)20-10-8-19(2)9-11-20;5-3(6)1-2-4(7)8/h4-7H,3,8-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLJDYUESPPIOCLR-WLHGVMLRSA-N
MW402.45 g/mol
LogP1.88
Rot. Bonds6

About (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline

(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline (PubChem CID 6449169) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline
PubChem CID6449169
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline
SMILESCCCOc1nc(N2CCN(C)CC2)nc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H22N4O.C4H4O4/c1-3-12-21-15-13-6-4-5-7-14(13)17-16(18-15)20-10-8-19(2)9-11-20;5-3(6)1-2-4(7)8/h4-7H,3,8-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLJDYUESPPIOCLR-WLHGVMLRSA-N
XLogP1.88
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline?
The IUPAC name of (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline (CID 6449169) is (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline?
The canonical SMILES for (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline is CCCOc1nc(N2CCN(C)CC2)nc2ccccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline?
The InChIKey is LJDYUESPPIOCLR-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H22N4O.C4H4O4/c1-3-12-21-15-13-6-4-5-7-14(13)17-16(18-15)20-10-8-19(2)9-11-20;5-3(6)1-2-4(7)8/h4-7H,3,8-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline?
(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline has a molecular weight of 402.45 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-propoxyquinazoline is sourced from PubChem (CID 6449169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).