2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine

C15H20N6O2S — CID 129422400

IUPAC2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN1CCC[C@H](CNc2ncc([N+](=O)[O-])c(N)n2)[C@H]1c1cccs1
InChIInChI=1S/C15H20N6O2S/c1-20-6-2-4-10(13(20)12-5-3-7-24-12)8-17-15-18-9-11(21(22)23)14(16)19-15/h3,5,7,9-10,13H,2,4,6,8H2,1H3,(H3,16,17,18,19)/t10-,13+/m1/s1
InChIKeyKIZGVNQVNBGSTA-MFKMUULPSA-N
MW348.43 g/mol
LogP2.52
Rot. Bonds5

About 2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine

2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 129422400) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID129422400
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN1CCC[C@H](CNc2ncc([N+](=O)[O-])c(N)n2)[C@H]1c1cccs1
InChIInChI=1S/C15H20N6O2S/c1-20-6-2-4-10(13(20)12-5-3-7-24-12)8-17-15-18-9-11(21(22)23)14(16)19-15/h3,5,7,9-10,13H,2,4,6,8H2,1H3,(H3,16,17,18,19)/t10-,13+/m1/s1
InChIKeyKIZGVNQVNBGSTA-MFKMUULPSA-N
XLogP2.52
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.52
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-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine (CID 129422400) is 2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine is CN1CCC[C@H](CNc2ncc([N+](=O)[O-])c(N)n2)[C@H]1c1cccs1.
What is the InChIKey of 2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is KIZGVNQVNBGSTA-MFKMUULPSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-20-6-2-4-10(13(20)12-5-3-7-24-12)8-17-15-18-9-11(21(22)23)14(16)19-15/h3,5,7,9-10,13H,2,4,6,8H2,1H3,(H3,16,17,18,19)/t10-,13+/m1/s1.
What are the key properties of 2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 348.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 129422400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).