2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine

C22H30N6O2 — CID 3701596

IUPAC2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
SMILESNc1nc(N2CCC(Cc3ccccc3)CC2)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H30N6O2/c23-20-19(28(29)30)21(24-18-9-5-2-6-10-18)26-22(25-20)27-13-11-17(12-14-27)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H3,23,24,25,26)
InChIKeyNZIISYYTZAFCFC-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.17
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine

2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine (PubChem CID 3701596) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
PubChem CID3701596
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
SMILESNc1nc(N2CCC(Cc3ccccc3)CC2)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H30N6O2/c23-20-19(28(29)30)21(24-18-9-5-2-6-10-18)26-22(25-20)27-13-11-17(12-14-27)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H3,23,24,25,26)
InChIKeyNZIISYYTZAFCFC-UHFFFAOYSA-N
XLogP4.17
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
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

2-(4-benzylpiperazin-4-ium-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 7179620
4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3807592
2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3764201
4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 40626875
6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7530207
6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
CID 4302431
4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3918180
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 23491364
4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 7519661
4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine
CID 3781447
2-(4-benzylpiperazin-1-yl)-N-cyclohexylquinazolin-4-amine
CID 2972912

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine (CID 3701596) is 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine is Nc1nc(N2CCC(Cc3ccccc3)CC2)nc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is NZIISYYTZAFCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c23-20-19(28(29)30)21(24-18-9-5-2-6-10-18)26-22(25-20)27-13-11-17(12-14-27)15-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H3,23,24,25,26).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine?
2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 410.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 3701596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).