5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

C26H26N6O2 — CID 14278795

IUPAC5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H26N6O2/c1-2-21-24(25(27)30-26(28)29-21)20-13-14-22(23(15-20)32(33)34)31(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3,(H4,27,28,29,30)
InChIKeyIRPUKYZSRMCQGP-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.99
Rot. Bonds8

About 5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine

5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 14278795) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID14278795
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H26N6O2/c1-2-21-24(25(27)30-26(28)29-21)20-13-14-22(23(15-20)32(33)34)31(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3,(H4,27,28,29,30)
InChIKeyIRPUKYZSRMCQGP-UHFFFAOYSA-N
XLogP4.99
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine (CID 14278795) is 5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is IRPUKYZSRMCQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-2-21-24(25(27)30-26(28)29-21)20-13-14-22(23(15-20)32(33)34)31(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3,(H4,27,28,29,30).
What are the key properties of 5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine?
5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 454.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 14278795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).