2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C14H12N4O4S — CID 3910538

IUPAC2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc2c1CCC2
InChIInChI=1S/C14H12N4O4S/c1-8-10-3-2-4-11(10)16-14(15-8)23-13-6-5-9(17(19)20)7-12(13)18(21)22/h5-7H,2-4H2,1H3
InChIKeyZUCXFAWJLQABDV-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.24
Rot. Bonds4

About 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 3910538) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID3910538
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc2c1CCC2
InChIInChI=1S/C14H12N4O4S/c1-8-10-3-2-4-11(10)16-14(15-8)23-13-6-5-9(17(19)20)7-12(13)18(21)22/h5-7H,2-4H2,1H3
InChIKeyZUCXFAWJLQABDV-UHFFFAOYSA-N
XLogP3.24
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 3910538) is 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine is Cc1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc2c1CCC2.
What is the InChIKey of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is ZUCXFAWJLQABDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-8-10-3-2-4-11(10)16-14(15-8)23-13-6-5-9(17(19)20)7-12(13)18(21)22/h5-7H,2-4H2,1H3.
What are the key properties of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 332.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 3910538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).