2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one

C23H36N6O2 — CID 175951501

IUPAC2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one
SMILESCc1nc2cccc(NCCOCCN3CCC(N4CCN(C)CC4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C23H36N6O2/c1-18-25-21-5-3-4-20(22(21)23(30)26-18)24-8-16-31-17-15-28-9-6-19(7-10-28)29-13-11-27(2)12-14-29/h3-5,19,24H,6-17H2,1-2H3,(H,25,26,30)
InChIKeyNGHQVMCZFTZPNV-UHFFFAOYSA-N
MW428.58 g/mol
LogP1.37
Rot. Bonds8

About 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one

2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one (PubChem CID 175951501) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one
PubChem CID175951501
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one
SMILESCc1nc2cccc(NCCOCCN3CCC(N4CCN(C)CC4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C23H36N6O2/c1-18-25-21-5-3-4-20(22(21)23(30)26-18)24-8-16-31-17-15-28-9-6-19(7-10-28)29-13-11-27(2)12-14-29/h3-5,19,24H,6-17H2,1-2H3,(H,25,26,30)
InChIKeyNGHQVMCZFTZPNV-UHFFFAOYSA-N
XLogP1.37
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.37
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 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one (CID 175951501) is 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one is Cc1nc2cccc(NCCOCCN3CCC(N4CCN(C)CC4)CC3)c2c(=O)[nH]1.
What is the InChIKey of 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one?
The InChIKey is NGHQVMCZFTZPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-18-25-21-5-3-4-20(22(21)23(30)26-18)24-8-16-31-17-15-28-9-6-19(7-10-28)29-13-11-27(2)12-14-29/h3-5,19,24H,6-17H2,1-2H3,(H,25,26,30).
What are the key properties of 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one?
2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one has a molecular weight of 428.58 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethoxy]ethylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 175951501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).