5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine

C17H18N8O2 — CID 141276038

IUPAC5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(-n3cncn3)cc2)ncnc1N1CCCCC1
InChIInChI=1S/C17H18N8O2/c26-25(27)15-16(19-11-20-17(15)23-8-2-1-3-9-23)22-13-4-6-14(7-5-13)24-12-18-10-21-24/h4-7,10-12H,1-3,8-9H2,(H,19,20,22)
InChIKeyDPPRWHSIRVFFDO-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.70
Rot. Bonds5

About 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine

5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine (PubChem CID 141276038) has the molecular formula C17H18N8O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine
PubChem CID141276038
Molecular FormulaC17H18N8O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(-n3cncn3)cc2)ncnc1N1CCCCC1
InChIInChI=1S/C17H18N8O2/c26-25(27)15-16(19-11-20-17(15)23-8-2-1-3-9-23)22-13-4-6-14(7-5-13)24-12-18-10-21-24/h4-7,10-12H,1-3,8-9H2,(H,19,20,22)
InChIKeyDPPRWHSIRVFFDO-UHFFFAOYSA-N
XLogP2.70
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
N-(4-morpholin-4-ylsulfonylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141276032
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine (CID 141276038) is 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(-n3cncn3)cc2)ncnc1N1CCCCC1.
What is the InChIKey of 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine?
The InChIKey is DPPRWHSIRVFFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2/c26-25(27)15-16(19-11-20-17(15)23-8-2-1-3-9-23)22-13-4-6-14(7-5-13)24-12-18-10-21-24/h4-7,10-12H,1-3,8-9H2,(H,19,20,22).
What are the key properties of 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine?
5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine has a molecular weight of 366.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-piperidin-1-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 141276038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).