N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C18H23N5O2 — CID 23479397

IUPACN-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc(N3CCC(C)CC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H23N5O2/c1-12-4-6-22(7-5-12)18-16(23(24)25)17(19-11-20-18)21-15-9-13(2)8-14(3)10-15/h8-12H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyKAQFSGNBKAIXNF-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.98
Rot. Bonds4

About N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23479397) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23479397
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc(N3CCC(C)CC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H23N5O2/c1-12-4-6-22(7-5-12)18-16(23(24)25)17(19-11-20-18)21-15-9-13(2)8-14(3)10-15/h8-12H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyKAQFSGNBKAIXNF-UHFFFAOYSA-N
XLogP3.98
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.98
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

5-methyl-N-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23478920
N-tert-butyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23478680
6-(4-methylpiperidin-1-yl)-5-nitro-N-propan-2-ylpyrimidin-4-amine
CID 23487487
1,1-dimethyl-2-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]hydrazine
CID 23492262
N-ethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23487085
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216502
6-(4-methylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23492258
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
N-ethyl-6-(4-methylazepan-1-yl)-5-nitropyrimidin-4-amine
CID 80833797
N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492382

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23479397) is N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is Cc1cc(C)cc(Nc2ncnc(N3CCC(C)CC3)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is KAQFSGNBKAIXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-4-6-22(7-5-12)18-16(23(24)25)17(19-11-20-18)21-15-9-13(2)8-14(3)10-15/h8-12H,4-7H2,1-3H3,(H,19,20,21).
What are the key properties of N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 341.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).