2-butoxy-6-chloro-5-nitropyrimidin-4-amine

C8H11ClN4O3 — CID 118939933

IUPAC2-butoxy-6-chloro-5-nitropyrimidin-4-amine
SMILESCCCCOc1nc(N)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C8H11ClN4O3/c1-2-3-4-16-8-11-6(9)5(13(14)15)7(10)12-8/h2-4H2,1H3,(H2,10,11,12)
InChIKeyFBNIINVMHKGZOQ-UHFFFAOYSA-N
MW246.65 g/mol
LogP1.80
Rot. Bonds5

About 2-butoxy-6-chloro-5-nitropyrimidin-4-amine

2-butoxy-6-chloro-5-nitropyrimidin-4-amine (PubChem CID 118939933) has the molecular formula C8H11ClN4O3 and a molecular weight of 246.65 g/mol. Its IUPAC name is 2-butoxy-6-chloro-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-butoxy-6-chloro-5-nitropyrimidin-4-amine
PubChem CID118939933
Molecular FormulaC8H11ClN4O3
Molecular Weight246.65 g/mol
Exact Mass246.05
IUPAC Name2-butoxy-6-chloro-5-nitropyrimidin-4-amine
SMILESCCCCOc1nc(N)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C8H11ClN4O3/c1-2-3-4-16-8-11-6(9)5(13(14)15)7(10)12-8/h2-4H2,1H3,(H2,10,11,12)
InChIKeyFBNIINVMHKGZOQ-UHFFFAOYSA-N
XLogP1.80
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-6-chloro-5-nitropyrimidin-4-amine?
The IUPAC name of 2-butoxy-6-chloro-5-nitropyrimidin-4-amine (CID 118939933) is 2-butoxy-6-chloro-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-butoxy-6-chloro-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-butoxy-6-chloro-5-nitropyrimidin-4-amine is CCCCOc1nc(N)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 2-butoxy-6-chloro-5-nitropyrimidin-4-amine?
The InChIKey is FBNIINVMHKGZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O3/c1-2-3-4-16-8-11-6(9)5(13(14)15)7(10)12-8/h2-4H2,1H3,(H2,10,11,12).
What are the key properties of 2-butoxy-6-chloro-5-nitropyrimidin-4-amine?
2-butoxy-6-chloro-5-nitropyrimidin-4-amine has a molecular weight of 246.65 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-chloro-5-nitropyrimidin-4-amine is sourced from PubChem (CID 118939933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).