6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione

C14H16N4O4S — CID 2330837

IUPAC6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H16N4O4S/c1-2-3-8-17-12(15)11(13(19)16-14(17)20)23-10-6-4-9(5-7-10)18(21)22/h4-7H,2-3,8,15H2,1H3,(H,16,19,20)
InChIKeySVIPXVALGFDIER-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.98
Rot. Bonds6

About 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione

6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione (PubChem CID 2330837) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione
PubChem CID2330837
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O
InChIInChI=1S/C14H16N4O4S/c1-2-3-8-17-12(15)11(13(19)16-14(17)20)23-10-6-4-9(5-7-10)18(21)22/h4-7H,2-3,8,15H2,1H3,(H,16,19,20)
InChIKeySVIPXVALGFDIER-UHFFFAOYSA-N
XLogP1.98
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
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 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione (CID 2330837) is 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione is CCCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione?
The InChIKey is SVIPXVALGFDIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-2-3-8-17-12(15)11(13(19)16-14(17)20)23-10-6-4-9(5-7-10)18(21)22/h4-7H,2-3,8,15H2,1H3,(H,16,19,20).
What are the key properties of 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione?
6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione has a molecular weight of 336.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 2330837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).