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

C16H19ClN4O3 — CID 23486815

IUPACN-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCCCCNc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN4O3/c1-4-5-6-18-15-14(21(22)23)16(20-9-19-15)24-12-7-10(2)13(17)11(3)8-12/h7-9H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyBWRZUMNOYUGJLI-UHFFFAOYSA-N
MW350.81 g/mol
LogP4.66
Rot. Bonds7

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

N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23486815) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23486815
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC NameN-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCCCCNc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN4O3/c1-4-5-6-18-15-14(21(22)23)16(20-9-19-15)24-12-7-10(2)13(17)11(3)8-12/h7-9H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyBWRZUMNOYUGJLI-UHFFFAOYSA-N
XLogP4.66
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23478566
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23481159
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
dimethyl 5-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486404
6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
CID 22537981
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 23486815) is N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is CCCCNc1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is BWRZUMNOYUGJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-4-5-6-18-15-14(21(22)23)16(20-9-19-15)24-12-7-10(2)13(17)11(3)8-12/h7-9H,4-6H2,1-3H3,(H,18,19,20).
What are the key properties of N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 350.81 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23486815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).