2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine

C11H16ClN5O2 — CID 114043245

IUPAC2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCN1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16ClN5O2/c1-16-4-2-8(3-5-16)6-13-10-9(17(18)19)7-14-11(12)15-10/h7-8H,2-6H2,1H3,(H,13,14,15)
InChIKeyNZUYOKAZNICGGI-UHFFFAOYSA-N
MW285.74 g/mol
LogP1.79
Rot. Bonds4

About 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine

2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 114043245) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.74 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
PubChem CID114043245
Molecular FormulaC11H16ClN5O2
Molecular Weight285.74 g/mol
Exact Mass285.10
IUPAC Name2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCN1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16ClN5O2/c1-16-4-2-8(3-5-16)6-13-10-9(17(18)19)7-14-11(12)15-10/h7-8H,2-6H2,1H3,(H,13,14,15)
InChIKeyNZUYOKAZNICGGI-UHFFFAOYSA-N
XLogP1.79
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 51.79
H-Bond Donors ≤ 51
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 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine (CID 114043245) is 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine is CN1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is NZUYOKAZNICGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O2/c1-16-4-2-8(3-5-16)6-13-10-9(17(18)19)7-14-11(12)15-10/h7-8H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine?
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 285.74 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114043245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).