6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine

C8H11ClN4O2 — CID 23477268

IUPAC6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine
SMILESCCN(CC)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H11ClN4O2/c1-3-12(4-2)8-6(13(14)15)7(9)10-5-11-8/h5H,3-4H2,1-2H3
InChIKeyXOTGPIQLCPXKQD-UHFFFAOYSA-N
MW230.66 g/mol
LogP1.88
Rot. Bonds4

About 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine

6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine (PubChem CID 23477268) has the molecular formula C8H11ClN4O2 and a molecular weight of 230.66 g/mol. Its IUPAC name is 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine
PubChem CID23477268
Molecular FormulaC8H11ClN4O2
Molecular Weight230.66 g/mol
Exact Mass230.06
IUPAC Name6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine
SMILESCCN(CC)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H11ClN4O2/c1-3-12(4-2)8-6(13(14)15)7(9)10-5-11-8/h5H,3-4H2,1-2H3
InChIKeyXOTGPIQLCPXKQD-UHFFFAOYSA-N
XLogP1.88
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.66
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine (CID 23477268) is 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine is CCN(CC)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine?
The InChIKey is XOTGPIQLCPXKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O2/c1-3-12(4-2)8-6(13(14)15)7(9)10-5-11-8/h5H,3-4H2,1-2H3.
What are the key properties of 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine?
6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine has a molecular weight of 230.66 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N,N-diethyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23477268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).