2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine

C12H19N5O3S — CID 133479544

IUPAC2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine
SMILESCCC1(CC)CN(c2ncc([N+](=O)[O-])c(N)n2)CCS1=O
InChIInChI=1S/C12H19N5O3S/c1-3-12(4-2)8-16(5-6-21(12)20)11-14-7-9(17(18)19)10(13)15-11/h7H,3-6,8H2,1-2H3,(H2,13,14,15)
InChIKeyULRRFOWHFCCXIZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.09
Rot. Bonds4

About 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine

2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine (PubChem CID 133479544) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine
PubChem CID133479544
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine
SMILESCCC1(CC)CN(c2ncc([N+](=O)[O-])c(N)n2)CCS1=O
InChIInChI=1S/C12H19N5O3S/c1-3-12(4-2)8-16(5-6-21(12)20)11-14-7-9(17(18)19)10(13)15-11/h7H,3-6,8H2,1-2H3,(H2,13,14,15)
InChIKeyULRRFOWHFCCXIZ-UHFFFAOYSA-N
XLogP1.09
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
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 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine (CID 133479544) is 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine is CCC1(CC)CN(c2ncc([N+](=O)[O-])c(N)n2)CCS1=O.
What is the InChIKey of 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine?
The InChIKey is ULRRFOWHFCCXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-3-12(4-2)8-16(5-6-21(12)20)11-14-7-9(17(18)19)10(13)15-11/h7H,3-6,8H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine?
2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine has a molecular weight of 313.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 133479544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).