2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

C16H27N7O2 — CID 40504586

IUPAC2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESC[C@@H]1C[C@@H](C)CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)C1
InChIInChI=1S/C16H27N7O2/c1-11-8-12(2)10-22(9-11)16-18-14(17)13(23(24)25)15(19-16)21-6-4-20(3)5-7-21/h11-12H,4-10H2,1-3H3,(H2,17,18,19)/t11-,12-/m1/s1
InChIKeyHFYLUMZDQLOWSC-VXGBXAGGSA-N
MW349.44 g/mol
LogP1.20
Rot. Bonds3

About 2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 40504586) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID40504586
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Name2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESC[C@@H]1C[C@@H](C)CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)C1
InChIInChI=1S/C16H27N7O2/c1-11-8-12(2)10-22(9-11)16-18-14(17)13(23(24)25)15(19-16)21-6-4-20(3)5-7-21/h11-12H,4-10H2,1-3H3,(H2,17,18,19)/t11-,12-/m1/s1
InChIKeyHFYLUMZDQLOWSC-VXGBXAGGSA-N
XLogP1.20
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.20
H-Bond Donors ≤ 51
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (CID 40504586) is 2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is C[C@@H]1C[C@@H](C)CN(c2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)C1.
What is the InChIKey of 2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is HFYLUMZDQLOWSC-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H27N7O2/c1-11-8-12(2)10-22(9-11)16-18-14(17)13(23(24)25)15(19-16)21-6-4-20(3)5-7-21/h11-12H,4-10H2,1-3H3,(H2,17,18,19)/t11-,12-/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 349.44 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 40504586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).