6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine

C22H25N5O2 — CID 23478392

IUPAC6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccccc3CC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O2/c1-3-5-8-16-11-13-18(14-12-16)25-21-20(27(28)29)22(24-15-23-21)26-19-10-7-6-9-17(19)4-2/h6-7,9-15H,3-5,8H2,1-2H3,(H2,23,24,25,26)
InChIKeyZMTDRFVIPANTSB-UHFFFAOYSA-N
MW391.48 g/mol
LogP5.78
Rot. Bonds9

About 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine

6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23478392) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23478392
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccccc3CC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O2/c1-3-5-8-16-11-13-18(14-12-16)25-21-20(27(28)29)22(24-15-23-21)26-19-10-7-6-9-17(19)4-2/h6-7,9-15H,3-5,8H2,1-2H3,(H2,23,24,25,26)
InChIKeyZMTDRFVIPANTSB-UHFFFAOYSA-N
XLogP5.78
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.78
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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Related Compounds

6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
4-N-(2-ethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572
4-N-(2-ethylphenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482682
4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
6-N-(4-chlorophenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482683
4-N-(2-ethylphenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482685
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23478550
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478375
4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23482591
6-N-(2-ethylphenyl)-4-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482652
4-N-(2-bromophenyl)-6-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482676
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23478392) is 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine is CCCCc1ccc(Nc2ncnc(Nc3ccccc3CC)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZMTDRFVIPANTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-3-5-8-16-11-13-18(14-12-16)25-21-20(27(28)29)22(24-15-23-21)26-19-10-7-6-9-17(19)4-2/h6-7,9-15H,3-5,8H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 391.48 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).