1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one

C20H25N5O3S — CID 18587823

IUPAC1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
SMILESCN1CCN(n2c3c(c(SCc4cccc([N+](=O)[O-])c4)nc2=O)CCCC3)CC1
InChIInChI=1S/C20H25N5O3S/c1-22-9-11-23(12-10-22)24-18-8-3-2-7-17(18)19(21-20(24)26)29-14-15-5-4-6-16(13-15)25(27)28/h4-6,13H,2-3,7-12,14H2,1H3
InChIKeyOZUSIMPBYGXQNR-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.21
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one

1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 18587823) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID18587823
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
SMILESCN1CCN(n2c3c(c(SCc4cccc([N+](=O)[O-])c4)nc2=O)CCCC3)CC1
InChIInChI=1S/C20H25N5O3S/c1-22-9-11-23(12-10-22)24-18-8-3-2-7-17(18)19(21-20(24)26)29-14-15-5-4-6-16(13-15)25(27)28/h4-6,13H,2-3,7-12,14H2,1H3
InChIKeyOZUSIMPBYGXQNR-UHFFFAOYSA-N
XLogP2.21
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43995676
4-[(3-nitrophenyl)methylsulfanyl]-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41428513
N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587789
4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518875
1-(2-hydroxyethyl)-4-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245695
4-[(3-methylphenyl)methylsulfanyl]-1-(2-phenylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35573257
2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256669
4-[(3-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245698
7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7259463
1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897338
4-benzylsulfanyl-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897270
2-(4-methylpiperazin-1-yl)-4-(3-nitrophenyl)sulfanyl-5,6,7,8-tetrahydroquinazoline
CID 142737326

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one (CID 18587823) is 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one is CN1CCN(n2c3c(c(SCc4cccc([N+](=O)[O-])c4)nc2=O)CCCC3)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is OZUSIMPBYGXQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-22-9-11-23(12-10-22)24-18-8-3-2-7-17(18)19(21-20(24)26)29-14-15-5-4-6-16(13-15)25(27)28/h4-6,13H,2-3,7-12,14H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one?
1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 415.52 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-4-[(3-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 18587823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).