2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline

C19H23N5O2S — CID 142737326

IUPAC2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline
SMILESCN1CCN(c2nc3c(c(Sc4cccc([N+](=O)[O-])c4)n2)CCCC3)CC1
InChIInChI=1S/C19H23N5O2S/c1-22-9-11-23(12-10-22)19-20-17-8-3-2-7-16(17)18(21-19)27-15-6-4-5-14(13-15)24(25)26/h4-6,13H,2-3,7-12H2,1H3
InChIKeyJGNKRUVMYIDZRP-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.17
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline

2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 142737326) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline
PubChem CID142737326
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline
SMILESCN1CCN(c2nc3c(c(Sc4cccc([N+](=O)[O-])c4)n2)CCCC3)CC1
InChIInChI=1S/C19H23N5O2S/c1-22-9-11-23(12-10-22)19-20-17-8-3-2-7-16(17)18(21-19)27-15-6-4-5-14(13-15)24(25)26/h4-6,13H,2-3,7-12H2,1H3
InChIKeyJGNKRUVMYIDZRP-UHFFFAOYSA-N
XLogP3.17
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
CID 18587823
2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine
CID 175736488
8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
CID 171977947
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline
CID 14614959
4-(4-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-6-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072187
4-(4-quinolin-2-ylsulfanyl-5,6,7,8-tetrahydroquinazolin-2-yl)morpholine
CID 142737248
(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 176909761
4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 26436307
1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol
CID 22130284
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline (CID 142737326) is 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline is CN1CCN(c2nc3c(c(Sc4cccc([N+](=O)[O-])c4)n2)CCCC3)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is JGNKRUVMYIDZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-22-9-11-23(12-10-22)19-20-17-8-3-2-7-16(17)18(21-19)27-15-6-4-5-14(13-15)24(25)26/h4-6,13H,2-3,7-12H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline?
2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 385.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 142737326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).