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

C21H23N5O2 — CID 23478495

IUPAC6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H23N5O2/c1-3-4-8-16-10-12-17(13-11-16)24-20-19(26(27)28)21(23-14-22-20)25-18-9-6-5-7-15(18)2/h5-7,9-14H,3-4,8H2,1-2H3,(H2,22,23,24,25)
InChIKeyVXLGWQDMJFWQJZ-UHFFFAOYSA-N
MW377.45 g/mol
LogP5.52
Rot. Bonds8

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

6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23478495) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23478495
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H23N5O2/c1-3-4-8-16-10-12-17(13-11-16)24-20-19(26(27)28)21(23-14-22-20)25-18-9-6-5-7-15(18)2/h5-7,9-14H,3-4,8H2,1-2H3,(H2,22,23,24,25)
InChIKeyVXLGWQDMJFWQJZ-UHFFFAOYSA-N
XLogP5.52
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.52
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-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478392
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478375
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23478550
4-N-(2-ethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482572
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23478566
4-N-(2,4-dimethylphenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482861
4-N-(2-ethylphenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482682
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23478495) is 6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine is CCCCc1ccc(Nc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VXLGWQDMJFWQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-4-8-16-10-12-17(13-11-16)24-20-19(26(27)28)21(23-14-22-20)25-18-9-6-5-7-15(18)2/h5-7,9-14H,3-4,8H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 377.45 g/mol, XLogP of 5.52, 8 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-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).