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

C11H13N5O4S — CID 79760657

IUPAC3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(N)s2)c1=O
InChIInChI=1S/C11H13N5O4S/c1-2-3-14-6-8(16(19)20)9(17)15(11(14)18)5-7-4-13-10(12)21-7/h4,6H,2-3,5H2,1H3,(H2,12,13)
InChIKeyWWNAGYDJEHWFMI-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.42
Rot. Bonds5

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

3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 79760657) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID79760657
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(N)s2)c1=O
InChIInChI=1S/C11H13N5O4S/c1-2-3-14-6-8(16(19)20)9(17)15(11(14)18)5-7-4-13-10(12)21-7/h4,6H,2-3,5H2,1H3,(H2,12,13)
InChIKeyWWNAGYDJEHWFMI-UHFFFAOYSA-N
XLogP0.42
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.42
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 3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione (CID 79760657) is 3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(N)s2)c1=O.
What is the InChIKey of 3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is WWNAGYDJEHWFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-2-3-14-6-8(16(19)20)9(17)15(11(14)18)5-7-4-13-10(12)21-7/h4,6H,2-3,5H2,1H3,(H2,12,13).
What are the key properties of 3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 311.32 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 79760657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).