5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione

C11H13N5O4S — CID 79760655

IUPAC5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione
SMILESCCCNc1ncc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)s1
InChIInChI=1S/C11H13N5O4S/c1-2-3-12-10-13-4-7(21-10)5-15-6-8(16(19)20)9(17)14-11(15)18/h4,6H,2-3,5H2,1H3,(H,12,13)(H,14,17,18)
InChIKeyIRTRQMVKYQGZIW-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.77
Rot. Bonds6

About 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione

5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione (PubChem CID 79760655) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione
PubChem CID79760655
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione
SMILESCCCNc1ncc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)s1
InChIInChI=1S/C11H13N5O4S/c1-2-3-12-10-13-4-7(21-10)5-15-6-8(16(19)20)9(17)14-11(15)18/h4,6H,2-3,5H2,1H3,(H,12,13)(H,14,17,18)
InChIKeyIRTRQMVKYQGZIW-UHFFFAOYSA-N
XLogP0.77
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione (CID 79760655) is 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione is CCCNc1ncc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)s1.
What is the InChIKey of 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is IRTRQMVKYQGZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-2-3-12-10-13-4-7(21-10)5-15-6-8(16(19)20)9(17)14-11(15)18/h4,6H,2-3,5H2,1H3,(H,12,13)(H,14,17,18).
What are the key properties of 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione?
5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 311.32 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 79760655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).