2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine

C18H25N7O3 — CID 90177670

IUPAC2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine
SMILESCOC1CCN(c2nccc(Nc3cc(NC(C)C)c([N+](=O)[O-])cn3)n2)CC1
InChIInChI=1S/C18H25N7O3/c1-12(2)21-14-10-17(20-11-15(14)25(26)27)22-16-4-7-19-18(23-16)24-8-5-13(28-3)6-9-24/h4,7,10-13H,5-6,8-9H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyJEJWWIFLJIFMQL-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.96
Rot. Bonds7

About 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine

2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine (PubChem CID 90177670) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine
PubChem CID90177670
Molecular FormulaC18H25N7O3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Name2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine
SMILESCOC1CCN(c2nccc(Nc3cc(NC(C)C)c([N+](=O)[O-])cn3)n2)CC1
InChIInChI=1S/C18H25N7O3/c1-12(2)21-14-10-17(20-11-15(14)25(26)27)22-16-4-7-19-18(23-16)24-8-5-13(28-3)6-9-24/h4,7,10-13H,5-6,8-9H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyJEJWWIFLJIFMQL-UHFFFAOYSA-N
XLogP2.96
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine (CID 90177670) is 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine is COC1CCN(c2nccc(Nc3cc(NC(C)C)c([N+](=O)[O-])cn3)n2)CC1.
What is the InChIKey of 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine?
The InChIKey is JEJWWIFLJIFMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3/c1-12(2)21-14-10-17(20-11-15(14)25(26)27)22-16-4-7-19-18(23-16)24-8-5-13(28-3)6-9-24/h4,7,10-13H,5-6,8-9H2,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine?
2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine has a molecular weight of 387.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine is sourced from PubChem (CID 90177670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).