N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine

C22H23ClN4O3 — CID 23478566

IUPACN-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCCCCc1ccc(Nc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23ClN4O3/c1-4-5-6-16-7-9-17(10-8-16)26-21-20(27(28)29)22(25-13-24-21)30-18-11-14(2)19(23)15(3)12-18/h7-13H,4-6H2,1-3H3,(H,24,25,26)
InChIKeyNYUGPVMBMRUCJV-UHFFFAOYSA-N
MW426.90 g/mol
LogP6.53
Rot. Bonds8

About N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine

N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23478566) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23478566
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCCCCc1ccc(Nc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H23ClN4O3/c1-4-5-6-16-7-9-17(10-8-16)26-21-20(27(28)29)22(25-13-24-21)30-18-11-14(2)19(23)15(3)12-18/h7-13H,4-6H2,1-3H3,(H,24,25,26)
InChIKeyNYUGPVMBMRUCJV-UHFFFAOYSA-N
XLogP6.53
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 56.53
H-Bond Donors ≤ 51
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-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486815
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
dimethyl 5-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486404
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
CID 22537981
4-N-tert-butyl-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478375
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 19143073

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 23478566) is N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is CCCCc1ccc(Nc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is NYUGPVMBMRUCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-4-5-6-16-7-9-17(10-8-16)26-21-20(27(28)29)22(25-13-24-21)30-18-11-14(2)19(23)15(3)12-18/h7-13H,4-6H2,1-3H3,(H,24,25,26).
What are the key properties of N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 426.90 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23478566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).