N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine

C17H22N6O2 — CID 56822888

IUPACN-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
SMILESCNc1ccc(CNC2CCCN(c3ncccn3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N6O2/c1-18-15-6-5-13(10-16(15)23(24)25)11-21-14-4-2-9-22(12-14)17-19-7-3-8-20-17/h3,5-8,10,14,18,21H,2,4,9,11-12H2,1H3
InChIKeyJENLHWBHZBHTJC-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.19
Rot. Bonds6

About N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine

N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine (PubChem CID 56822888) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine.

Molecular Properties

Compound NameN-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
PubChem CID56822888
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
SMILESCNc1ccc(CNC2CCCN(c3ncccn3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N6O2/c1-18-15-6-5-13(10-16(15)23(24)25)11-21-14-4-2-9-22(12-14)17-19-7-3-8-20-17/h3,5-8,10,14,18,21H,2,4,9,11-12H2,1H3
InChIKeyJENLHWBHZBHTJC-UHFFFAOYSA-N
XLogP2.19
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.19
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

3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119124011
(3S)-N-[(4-ethynylphenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 42381958
(3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 124888646
1-ethyl-N-[(4-methyl-3-nitrophenyl)methyl]piperidin-3-amine
CID 61169013
[2-propan-2-yloxy-5-[[(1-pyrimidin-2-ylpiperidin-3-yl)amino]methyl]phenyl]methanol
CID 45224889
[2-propan-2-yloxy-5-[[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]amino]methyl]phenyl]methanol
CID 25460889
3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one
CID 91641965
(3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine
CID 169153327
(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 97062412
1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 54949774
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
The IUPAC name of N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine (CID 56822888) is N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine.
What is the SMILES notation for N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
The canonical SMILES for N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine is CNc1ccc(CNC2CCCN(c3ncccn3)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
The InChIKey is JENLHWBHZBHTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-18-15-6-5-13(10-16(15)23(24)25)11-21-14-4-2-9-22(12-14)17-19-7-3-8-20-17/h3,5-8,10,14,18,21H,2,4,9,11-12H2,1H3.
What are the key properties of N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine?
N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine has a molecular weight of 342.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine is sourced from PubChem (CID 56822888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).