N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine

C19H25N5O3 — CID 23489348

IUPACN-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
SMILESCCCCOc1ccc(Nc2ncnc(N3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H25N5O3/c1-2-3-13-27-16-9-7-15(8-10-16)22-18-17(24(25)26)19(21-14-20-18)23-11-5-4-6-12-23/h7-10,14H,2-6,11-13H2,1H3,(H,20,21,22)
InChIKeyLSGIJANUTWFWAC-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.30
Rot. Bonds8

About N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine

N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 23489348) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
PubChem CID23489348
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC NameN-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
SMILESCCCCOc1ccc(Nc2ncnc(N3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H25N5O3/c1-2-3-13-27-16-9-7-15(8-10-16)22-18-17(24(25)26)19(21-14-20-18)23-11-5-4-6-12-23/h7-10,14H,2-6,11-13H2,1H3,(H,20,21,22)
InChIKeyLSGIJANUTWFWAC-UHFFFAOYSA-N
XLogP4.30
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
CID 19137826
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
6-N-(4-butoxyphenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487704
N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481732
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
N-[2-(4-methoxyphenoxy)ethyl]-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141291947
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490872
N-(4-butoxyphenyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23495218
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 23490392
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine (CID 23489348) is N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine is CCCCOc1ccc(Nc2ncnc(N3CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
The InChIKey is LSGIJANUTWFWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-2-3-13-27-16-9-7-15(8-10-16)22-18-17(24(25)26)19(21-14-20-18)23-11-5-4-6-12-23/h7-10,14H,2-6,11-13H2,1H3,(H,20,21,22).
What are the key properties of N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine?
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 371.44 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 23489348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).