6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride

C26H35ClN4O2S — CID 67922879

IUPAC6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride
SMILESCCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccc(C)cc3c2=O)CC1.Cl
InChIInChI=1S/C26H34N4O2S.ClH/c1-3-18-33-24-9-5-4-8-23(24)29-16-14-28(15-17-29)12-6-7-13-30-25(31)21-19-20(2)10-11-22(21)27-26(30)32;/h4-5,8-11,19H,3,6-7,12-18H2,1-2H3,(H,27,32);1H
InChIKeySGZSUAYVXFURNO-UHFFFAOYSA-N
MW503.11 g/mol
LogP4.52
Rot. Bonds9

About 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride

6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride (PubChem CID 67922879) has the molecular formula C26H35ClN4O2S and a molecular weight of 503.11 g/mol. Its IUPAC name is 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride
PubChem CID67922879
Molecular FormulaC26H35ClN4O2S
Molecular Weight503.11 g/mol
Exact Mass502.22
IUPAC Name6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride
SMILESCCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccc(C)cc3c2=O)CC1.Cl
InChIInChI=1S/C26H34N4O2S.ClH/c1-3-18-33-24-9-5-4-8-23(24)29-16-14-28(15-17-29)12-6-7-13-30-25(31)21-19-20(2)10-11-22(21)27-26(30)32;/h4-5,8-11,19H,3,6-7,12-18H2,1-2H3,(H,27,32);1H
InChIKeySGZSUAYVXFURNO-UHFFFAOYSA-N
XLogP4.52
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.11
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride?
The IUPAC name of 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride (CID 67922879) is 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride is CCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccc(C)cc3c2=O)CC1.Cl.
What is the InChIKey of 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride?
The InChIKey is SGZSUAYVXFURNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S.ClH/c1-3-18-33-24-9-5-4-8-23(24)29-16-14-28(15-17-29)12-6-7-13-30-25(31)21-19-20(2)10-11-22(21)27-26(30)32;/h4-5,8-11,19H,3,6-7,12-18H2,1-2H3,(H,27,32);1H.
What are the key properties of 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride?
6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride has a molecular weight of 503.11 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 67922879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).