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

C19H17ClN4O3 — CID 23488208

IUPACN-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C19H17ClN4O3/c1-12-8-15(9-13(2)16(12)20)27-19-17(24(25)26)18(22-11-23-19)21-10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,21,22,23)
InChIKeyAFNGKUGAFBUDJM-UHFFFAOYSA-N
MW384.82 g/mol
LogP5.06
Rot. Bonds6

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

N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23488208) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23488208
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC NameN-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C19H17ClN4O3/c1-12-8-15(9-13(2)16(12)20)27-19-17(24(25)26)18(22-11-23-19)21-10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,21,22,23)
InChIKeyAFNGKUGAFBUDJM-UHFFFAOYSA-N
XLogP5.06
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.82
LogP ≤ 55.06
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-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23481159
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486815
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536778
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine
CID 3688652
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23478566
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 23488208) is N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is Cc1cc(Oc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc(C)c1Cl.
What is the InChIKey of N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is AFNGKUGAFBUDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-12-8-15(9-13(2)16(12)20)27-19-17(24(25)26)18(22-11-23-19)21-10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3,(H,21,22,23).
What are the key properties of N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 384.82 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23488208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).