4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

C21H22ClN5O3 — CID 23495137

IUPAC4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22ClN5O3/c1-2-3-12-30-18-10-8-17(9-11-18)26-21-19(27(28)29)20(24-14-25-21)23-13-15-4-6-16(22)7-5-15/h4-11,14H,2-3,12-13H2,1H3,(H2,23,24,25,26)
InChIKeyYJAGHZVUSBQQMR-UHFFFAOYSA-N
MW427.89 g/mol
LogP5.57
Rot. Bonds10

About 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23495137) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23495137
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCCCOc1ccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22ClN5O3/c1-2-3-12-30-18-10-8-17(9-11-18)26-21-19(27(28)29)20(24-14-25-21)23-13-15-4-6-16(22)7-5-15/h4-11,14H,2-3,12-13H2,1H3,(H2,23,24,25,26)
InChIKeyYJAGHZVUSBQQMR-UHFFFAOYSA-N
XLogP5.57
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxyphenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23495103
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
6-N-(4-butoxyphenyl)-5-nitro-4-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495089
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532740
4-N-(5-chloro-2-pyridinyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494626
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22533029
6-N-(4-butoxyphenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 23495222
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533544
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23495137) is 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is CCCCOc1ccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is YJAGHZVUSBQQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-2-3-12-30-18-10-8-17(9-11-18)26-21-19(27(28)29)20(24-14-25-21)23-13-15-4-6-16(22)7-5-15/h4-11,14H,2-3,12-13H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 427.89 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23495137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).