2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine

C12H16N8O2 — CID 133363804

IUPAC2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1nc(C2CCCN(c3ncc([N+](=O)[O-])c(N)n3)C2)n[nH]1
InChIInChI=1S/C12H16N8O2/c1-7-15-11(18-17-7)8-3-2-4-19(6-8)12-14-5-9(20(21)22)10(13)16-12/h5,8H,2-4,6H2,1H3,(H2,13,14,16)(H,15,17,18)
InChIKeySFOGCOOVIIEFMT-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.78
Rot. Bonds3

About 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine

2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 133363804) has the molecular formula C12H16N8O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID133363804
Molecular FormulaC12H16N8O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1nc(C2CCCN(c3ncc([N+](=O)[O-])c(N)n3)C2)n[nH]1
InChIInChI=1S/C12H16N8O2/c1-7-15-11(18-17-7)8-3-2-4-19(6-8)12-14-5-9(20(21)22)10(13)16-12/h5,8H,2-4,6H2,1H3,(H2,13,14,16)(H,15,17,18)
InChIKeySFOGCOOVIIEFMT-UHFFFAOYSA-N
XLogP0.78
TPSA139.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.78
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 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine (CID 133363804) is 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine is Cc1nc(C2CCCN(c3ncc([N+](=O)[O-])c(N)n3)C2)n[nH]1.
What is the InChIKey of 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is SFOGCOOVIIEFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O2/c1-7-15-11(18-17-7)8-3-2-4-19(6-8)12-14-5-9(20(21)22)10(13)16-12/h5,8H,2-4,6H2,1H3,(H2,13,14,16)(H,15,17,18).
What are the key properties of 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine?
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 304.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 133363804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).