6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine

C22H25N7O2 — CID 133281141

IUPAC6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine
SMILESCCc1cc(N(C)C2CCCN(c3cccnn3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H25N7O2/c1-3-17-14-21(25-22(24-17)16-8-10-18(11-9-16)29(30)31)27(2)19-6-5-13-28(15-19)20-7-4-12-23-26-20/h4,7-12,14,19H,3,5-6,13,15H2,1-2H3
InChIKeyQLOOLRWNXTZMPN-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.51
Rot. Bonds6

About 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine

6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine (PubChem CID 133281141) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine
PubChem CID133281141
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine
SMILESCCc1cc(N(C)C2CCCN(c3cccnn3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H25N7O2/c1-3-17-14-21(25-22(24-17)16-8-10-18(11-9-16)29(30)31)27(2)19-6-5-13-28(15-19)20-7-4-12-23-26-20/h4,7-12,14,19H,3,5-6,13,15H2,1-2H3
InChIKeyQLOOLRWNXTZMPN-UHFFFAOYSA-N
XLogP3.51
TPSA101.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N,2,6-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine
CID 133281123
2-[1-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 133355905
2-[methyl-(1-pyridazin-3-ylpiperidin-3-yl)amino]-5-nitropyridine-3-carboxamide
CID 133281136
N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methyl-1-pyridazin-3-ylpiperidin-3-amine
CID 133281109
6-fluoro-N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)pyridin-2-amine
CID 133281138
N-methyl-N-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]quinoxalin-2-amine
CID 95599803
N-methyl-6-piperidin-1-yl-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine
CID 133281145
4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
CID 52519796
trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
CID 97185430
N-methyl-5-piperidin-1-ylsulfonyl-N-(1-pyridazin-3-ylpiperidin-3-yl)pyridin-2-amine
CID 133281117
1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol
CID 133274792
cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 133499058

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine (CID 133281141) is 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine is CCc1cc(N(C)C2CCCN(c3cccnn3)C2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine?
The InChIKey is QLOOLRWNXTZMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-3-17-14-21(25-22(24-17)16-8-10-18(11-9-16)29(30)31)27(2)19-6-5-13-28(15-19)20-7-4-12-23-26-20/h4,7-12,14,19H,3,5-6,13,15H2,1-2H3.
What are the key properties of 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine?
6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine has a molecular weight of 419.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 133281141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).