5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine

C16H13N5O2 — CID 4153654

IUPAC5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIInChI=1S/C16H13N5O2/c22-21(23)14-11-17-16(19-13-9-5-2-6-10-13)20-15(14)18-12-7-3-1-4-8-12/h1-11H,(H2,17,18,19,20)
InChIKeyYKPWNVMTPYXVRJ-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.87
Rot. Bonds5

About 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine

5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine (PubChem CID 4153654) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
PubChem CID4153654
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIInChI=1S/C16H13N5O2/c22-21(23)14-11-17-16(19-13-9-5-2-6-10-13)20-15(14)18-12-7-3-1-4-8-12/h1-11H,(H2,17,18,19,20)
InChIKeyYKPWNVMTPYXVRJ-UHFFFAOYSA-N
XLogP3.87
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.87
H-Bond Donors ≤ 52
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 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine (CID 4153654) is 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1.
What is the InChIKey of 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The InChIKey is YKPWNVMTPYXVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c22-21(23)14-11-17-16(19-13-9-5-2-6-10-13)20-15(14)18-12-7-3-1-4-8-12/h1-11H,(H2,17,18,19,20).
What are the key properties of 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine has a molecular weight of 307.31 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine is sourced from PubChem (CID 4153654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).