4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

C21H19N5O4S — CID 42642727

IUPAC4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCCNc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N5O4S/c1-2-12-22-20-23-18-17(31-20)19(27)25(15-6-4-3-5-7-15)21(28)24(18)13-14-8-10-16(11-9-14)26(29)30/h3-11H,2,12-13H2,1H3,(H,22,23)
InChIKeyCXOKZSCNPBZLQB-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.39
Rot. Bonds7

About 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 42642727) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID42642727
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCCNc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N5O4S/c1-2-12-22-20-23-18-17(31-20)19(27)25(15-6-4-3-5-7-15)21(28)24(18)13-14-8-10-16(11-9-14)26(29)30/h3-11H,2,12-13H2,1H3,(H,22,23)
InChIKeyCXOKZSCNPBZLQB-UHFFFAOYSA-N
XLogP3.39
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (CID 42642727) is 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is CCCNc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is CXOKZSCNPBZLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-2-12-22-20-23-18-17(31-20)19(27)25(15-6-4-3-5-7-15)21(28)24(18)13-14-8-10-16(11-9-14)26(29)30/h3-11H,2,12-13H2,1H3,(H,22,23).
What are the key properties of 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 437.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]-6-phenyl-2-(propylamino)-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 42642727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).