N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C18H23N5O2 — CID 23477954

IUPACN-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCCN1c1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O2/c1-14-8-6-7-11-22(14)18-16(23(24)25)17(19-13-20-18)21(2)12-15-9-4-3-5-10-15/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3
InChIKeyFSKDWQSNPIOFIL-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.40
Rot. Bonds5

About N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23477954) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23477954
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCCN1c1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O2/c1-14-8-6-7-11-22(14)18-16(23(24)25)17(19-13-20-18)21(2)12-15-9-4-3-5-10-15/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3
InChIKeyFSKDWQSNPIOFIL-UHFFFAOYSA-N
XLogP3.40
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23477954) is N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCCN1c1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is FSKDWQSNPIOFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-14-8-6-7-11-22(14)18-16(23(24)25)17(19-13-20-18)21(2)12-15-9-4-3-5-10-15/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 341.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23477954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).