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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Related Compounds

4(3H)-Quinazolinone, 2-((4-phenyl-1-piperazinyl)methyl)-
CID 135399488
4(3H)-Quinazolinone, 2-((4-methyl-1-piperazinyl)methyl)-
CID 135481900
AR-434/41599876
CID 135399149
2-methyl-3-[3-(morpholin-4-yl)propyl]quinazolin-4(3H)-one
CID 1977430
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]-3-morpholin-4-ylbenzamide
CID 70696332
2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429226
{2-[(4,5-dihydro-1H-imidazol-2-ylmethyl)amino]phenyl}(1-piperidinyl)methanone
CID 22493231
2-(piperazin-1-ylmethyl)quinazolin-4(3H)-one
CID 135414585
2-[3-(4-Phenyl-piperazin-1-yl)-propyl]-3H-quinazolin-4-one
CID 135496179
2-{2-[4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indol-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)pyrimidin-4(3H)-one
CID 136196449
2-[2-cyclopropyl-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 147692304
2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-6-(ethylamino)quinazolin-4-one
CID 148337113

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).