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'}

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

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Related Compounds

Pelanserin
CID 65435
2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143112
Pelanserin Hydrochloride
CID 65436
Tioperidone
CID 40460
3-{2-[4-(2,6-dimethylphenyl)-1-piperazinyl]ethyl}-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
CID 1266291
N-[3-(4-methyl-1-piperazinyl)propyl]-4-(phenylmethyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 5309796
N-(4-{[(4-ethylphenyl)methyl]carbamoyl}phenyl)-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-4-carboxamide
CID 16011682
2-methyl-N-[4-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 16011700
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-{(E)-[4-(3-methylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzamide
CID 16189474
N-(2-benzylsulfanylethyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4302109
3-(2-Ethanesulfonyl-5-fluoro-benzyl)-6-trifluoromethyl-1H-quinazoline-2,4-dione
CID 117921799
3-(2-Ethylsulfanyl-benzyl)-6-trifluoromethyl-1H-quinazoline-2,4-dione
CID 117922013

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).