4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

C21H20N4O3S — CID 40518875

IUPAC4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccccn1)CCCC2
InChIInChI=1S/C21H20N4O3S/c26-21-23-20(29-14-15-8-10-17(11-9-15)25(27)28)18-6-1-2-7-19(18)24(21)13-16-5-3-4-12-22-16/h3-5,8-12H,1-2,6-7,13-14H2
InChIKeyRNKRZQLVYARHPG-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.77
Rot. Bonds6

About 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 40518875) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID40518875
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccccn1)CCCC2
InChIInChI=1S/C21H20N4O3S/c26-21-23-20(29-14-15-8-10-17(11-9-15)25(27)28)18-6-1-2-7-19(18)24(21)13-16-5-3-4-12-22-16/h3-5,8-12H,1-2,6-7,13-14H2
InChIKeyRNKRZQLVYARHPG-UHFFFAOYSA-N
XLogP3.77
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.77
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

4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581405
4-[(2-methylphenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518917
4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518872
1-(pyridin-2-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 18581443
methyl 5-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
CID 43995654
4-[(3-nitrophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43995676
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677669
N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677891
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518929
N-(4-butylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995550
N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 26843670
N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995624

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (CID 40518875) is 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is O=c1nc(SCc2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccccn1)CCCC2.
What is the InChIKey of 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is RNKRZQLVYARHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-21-23-20(29-14-15-8-10-17(11-9-15)25(27)28)18-6-1-2-7-19(18)24(21)13-16-5-3-4-12-22-16/h3-5,8-12H,1-2,6-7,13-14H2.
What are the key properties of 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 40518875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).