N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

C17H13ClN4O3 — CID 22532992

IUPACN-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c1-11-2-8-14(9-3-11)25-17-15(22(23)24)16(19-10-20-17)21-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20,21)
InChIKeyGKANGRWBXCSIOU-UHFFFAOYSA-N
MW356.77 g/mol
LogP4.88
Rot. Bonds5

About N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22532992) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22532992
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC NameN-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c1-11-2-8-14(9-3-11)25-17-15(22(23)24)16(19-10-20-17)21-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20,21)
InChIKeyGKANGRWBXCSIOU-UHFFFAOYSA-N
XLogP4.88
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 54.88
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

N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537455
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (CID 22532992) is N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is Cc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is GKANGRWBXCSIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-11-2-8-14(9-3-11)25-17-15(22(23)24)16(19-10-20-17)21-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20,21).
What are the key properties of N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 356.77 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22532992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).