6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine

C11H18N6O2 — CID 91548201

IUPAC6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN1CCC(Cc2nc(N)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H18N6O2/c1-16-4-2-7(3-5-16)6-8-9(17(18)19)10(12)15-11(13)14-8/h7H,2-6H2,1H3,(H4,12,13,14,15)
InChIKeyHXDMTTIEBBOFIL-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.43
Rot. Bonds3

About 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine

6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 91548201) has the molecular formula C11H18N6O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID91548201
Molecular FormulaC11H18N6O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN1CCC(Cc2nc(N)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H18N6O2/c1-16-4-2-7(3-5-16)6-8-9(17(18)19)10(12)15-11(13)14-8/h7H,2-6H2,1H3,(H4,12,13,14,15)
InChIKeyHXDMTTIEBBOFIL-UHFFFAOYSA-N
XLogP0.43
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
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 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine (CID 91548201) is 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine is CN1CCC(Cc2nc(N)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is HXDMTTIEBBOFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/c1-16-4-2-7(3-5-16)6-8-9(17(18)19)10(12)15-11(13)14-8/h7H,2-6H2,1H3,(H4,12,13,14,15).
What are the key properties of 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine?
6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 266.30 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 91548201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).