N-benzyl-6-chloro-5-nitropyrimidin-4-amine

C11H9ClN4O2 — CID 3041576

IUPACN-benzyl-6-chloro-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCc1ccccc1
InChIInChI=1S/C11H9ClN4O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,15)
InChIKeyASOXKHIUELNIFG-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.65
Rot. Bonds4

About N-benzyl-6-chloro-5-nitropyrimidin-4-amine

N-benzyl-6-chloro-5-nitropyrimidin-4-amine (PubChem CID 3041576) has the molecular formula C11H9ClN4O2 and a molecular weight of 264.67 g/mol. Its IUPAC name is N-benzyl-6-chloro-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-chloro-5-nitropyrimidin-4-amine
PubChem CID3041576
Molecular FormulaC11H9ClN4O2
Molecular Weight264.67 g/mol
Exact Mass264.04
IUPAC NameN-benzyl-6-chloro-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCc1ccccc1
InChIInChI=1S/C11H9ClN4O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,15)
InChIKeyASOXKHIUELNIFG-UHFFFAOYSA-N
XLogP2.65
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-chloro-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-6-chloro-5-nitropyrimidin-4-amine (CID 3041576) is N-benzyl-6-chloro-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-chloro-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-chloro-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1NCc1ccccc1.
What is the InChIKey of N-benzyl-6-chloro-5-nitropyrimidin-4-amine?
The InChIKey is ASOXKHIUELNIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,15).
What are the key properties of N-benzyl-6-chloro-5-nitropyrimidin-4-amine?
N-benzyl-6-chloro-5-nitropyrimidin-4-amine has a molecular weight of 264.67 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3041576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).