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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Related Compounds

4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde
CID 126280370
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
CID 126389994
2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine
CID 54412108
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
2-cyclobutylidene-2-(2,4-dinitrophenyl)sulfanylethanol
CID 5248992
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol
CID 71401087
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342

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).