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

C22H25N5O4 — CID 23478456

IUPAC6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccc(OC)cc3OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O4/c1-4-5-6-15-7-9-16(10-8-15)25-21-20(27(28)29)22(24-14-23-21)26-18-12-11-17(30-2)13-19(18)31-3/h7-14H,4-6H2,1-3H3,(H2,23,24,25,26)
InChIKeyIXVHSAAXPPBWJJ-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.23
Rot. Bonds10

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

6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23478456) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23478456
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3ccc(OC)cc3OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H25N5O4/c1-4-5-6-15-7-9-16(10-8-15)25-21-20(27(28)29)22(24-14-23-21)26-18-12-11-17(30-2)13-19(18)31-3/h7-14H,4-6H2,1-3H3,(H2,23,24,25,26)
InChIKeyIXVHSAAXPPBWJJ-UHFFFAOYSA-N
XLogP5.23
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
6-N-(4-butylphenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478392
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611
2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494967
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478375
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 23495002

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23478456) is 6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is CCCCc1ccc(Nc2ncnc(Nc3ccc(OC)cc3OC)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is IXVHSAAXPPBWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-4-5-6-15-7-9-16(10-8-15)25-21-20(27(28)29)22(24-14-23-21)26-18-12-11-17(30-2)13-19(18)31-3/h7-14H,4-6H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 423.47 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).