N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine

C22H18N4O3 — CID 23482188

IUPACN-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C22H18N4O3/c1-14-6-5-9-19(15(14)2)25-21-20(26(27)28)22(24-13-23-21)29-18-11-10-16-7-3-4-8-17(16)12-18/h3-13H,1-2H3,(H,23,24,25)
InChIKeyLTHSBRDNNINATB-UHFFFAOYSA-N
MW386.41 g/mol
LogP5.69
Rot. Bonds5

About N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine

N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine (PubChem CID 23482188) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
PubChem CID23482188
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C22H18N4O3/c1-14-6-5-9-19(15(14)2)25-21-20(26(27)28)22(24-13-23-21)29-18-11-10-16-7-3-4-8-17(16)12-18/h3-13H,1-2H3,(H,23,24,25)
InChIKeyLTHSBRDNNINATB-UHFFFAOYSA-N
XLogP5.69
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.69
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-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
2-methyl-N-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]quinolin-8-amine
CID 23490652
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23479109
N-(5-chloro-2-pyridinyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482219
6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527625
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537651
6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480966

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine (CID 23482188) is N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine is Cc1cccc(Nc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
The InChIKey is LTHSBRDNNINATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-14-6-5-9-19(15(14)2)25-21-20(26(27)28)22(24-13-23-21)29-18-11-10-16-7-3-4-8-17(16)12-18/h3-13H,1-2H3,(H,23,24,25).
What are the key properties of N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine has a molecular weight of 386.41 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23482188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).