3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride

C29H31ClN6O4 — CID 23075218

IUPAC3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride
SMILESCl.O=c1[nH]c(=O)c2ccccc2[nH]1.O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N4O2.C8H6N2O2.ClH/c26-20-18-9-4-5-10-19(18)22-21(27)25(20)12-6-11-23-13-15-24(16-14-23)17-7-2-1-3-8-17;11-7-5-3-1-2-4-6(5)9-8(12)10-7;/h1-5,7-10H,6,11-16H2,(H,22,27);1-4H,(H2,9,10,11,12);1H
InChIKeyNRVCFXSYNLHCIB-UHFFFAOYSA-N
MW563.06 g/mol
LogP2.54
Rot. Bonds5

About 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride

3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride (PubChem CID 23075218) has the molecular formula C29H31ClN6O4 and a molecular weight of 563.06 g/mol. Its IUPAC name is 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride
PubChem CID23075218
Molecular FormulaC29H31ClN6O4
Molecular Weight563.06 g/mol
Exact Mass562.21
IUPAC Name3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride
SMILESCl.O=c1[nH]c(=O)c2ccccc2[nH]1.O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N4O2.C8H6N2O2.ClH/c26-20-18-9-4-5-10-19(18)22-21(27)25(20)12-6-11-23-13-15-24(16-14-23)17-7-2-1-3-8-17;11-7-5-3-1-2-4-6(5)9-8(12)10-7;/h1-5,7-10H,6,11-16H2,(H,22,27);1-4H,(H2,9,10,11,12);1H
InChIKeyNRVCFXSYNLHCIB-UHFFFAOYSA-N
XLogP2.54
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.06
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride?
The IUPAC name of 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride (CID 23075218) is 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride is Cl.O=c1[nH]c(=O)c2ccccc2[nH]1.O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride?
The InChIKey is NRVCFXSYNLHCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C8H6N2O2.ClH/c26-20-18-9-4-5-10-19(18)22-21(27)25(20)12-6-11-23-13-15-24(16-14-23)17-7-2-1-3-8-17;11-7-5-3-1-2-4-6(5)9-8(12)10-7;/h1-5,7-10H,6,11-16H2,(H,22,27);1-4H,(H2,9,10,11,12);1H.
What are the key properties of 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride?
3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride has a molecular weight of 563.06 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione;1H-quinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 23075218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).