4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine

C24H23N5O2 — CID 23478158

IUPAC4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C24H23N5O2/c1-3-27(19-13-6-5-7-14-19)23-22(29(30)31)24(26-17-25-23)28(4-2)21-16-10-12-18-11-8-9-15-20(18)21/h5-17H,3-4H2,1-2H3
InChIKeyDTDXYVRZDOYPLC-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.85
Rot. Bonds7

About 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine

4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine (PubChem CID 23478158) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
PubChem CID23478158
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
SMILESCCN(c1ccccc1)c1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C24H23N5O2/c1-3-27(19-13-6-5-7-14-19)23-22(29(30)31)24(26-17-25-23)28(4-2)21-16-10-12-18-11-8-9-15-20(18)21/h5-17H,3-4H2,1-2H3
InChIKeyDTDXYVRZDOYPLC-UHFFFAOYSA-N
XLogP5.85
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.85
H-Bond Donors ≤ 50
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 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine (CID 23478158) is 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine is CCN(c1ccccc1)c1ncnc(N(CC)c2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
The InChIKey is DTDXYVRZDOYPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-27(19-13-6-5-7-14-19)23-22(29(30)31)24(26-17-25-23)28(4-2)21-16-10-12-18-11-8-9-15-20(18)21/h5-17H,3-4H2,1-2H3.
What are the key properties of 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine?
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine has a molecular weight of 413.48 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 23478158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).