6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine

C19H25N5O3 — CID 22526153

IUPAC6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H25N5O3/c1-14-6-7-16(12-15(14)2)27-19-17(24(25)26)18(21-13-22-19)20-8-11-23-9-4-3-5-10-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,20,21,22)
InChIKeyLAGZJQOGRHPHGH-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.69
Rot. Bonds7

About 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine

6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine (PubChem CID 22526153) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
PubChem CID22526153
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C19H25N5O3/c1-14-6-7-16(12-15(14)2)27-19-17(24(25)26)18(21-13-22-19)20-8-11-23-9-4-3-5-10-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,20,21,22)
InChIKeyLAGZJQOGRHPHGH-UHFFFAOYSA-N
XLogP3.69
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitro-N-(2-piperidin-1-ylethyl)-6-pyridin-3-yloxypyrimidin-4-amine
CID 22526120
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22539115
methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483432
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666
2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526079
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 22539058

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine (CID 22526153) is 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine is Cc1ccc(Oc2ncnc(NCCN3CCCCC3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine?
The InChIKey is LAGZJQOGRHPHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-14-6-7-16(12-15(14)2)27-19-17(24(25)26)18(21-13-22-19)20-8-11-23-9-4-3-5-10-23/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine?
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine has a molecular weight of 371.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 22526153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).