4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide

C21H28N6O3 — CID 133336279

IUPAC4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1cc(N2CCC(Nc3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)nc(C)n1
InChIInChI=1S/C21H28N6O3/c1-13(2)22-21(28)16-5-6-18(19(12-16)27(29)30)25-17-7-9-26(10-8-17)20-11-14(3)23-15(4)24-20/h5-6,11-13,17,25H,7-10H2,1-4H3,(H,22,28)
InChIKeyLMISMWCIHXOQEJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.22
Rot. Bonds6

About 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide

4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133336279) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133336279
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1cc(N2CCC(Nc3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)nc(C)n1
InChIInChI=1S/C21H28N6O3/c1-13(2)22-21(28)16-5-6-18(19(12-16)27(29)30)25-17-7-9-26(10-8-17)20-11-14(3)23-15(4)24-20/h5-6,11-13,17,25H,7-10H2,1-4H3,(H,22,28)
InChIKeyLMISMWCIHXOQEJ-UHFFFAOYSA-N
XLogP3.22
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.22
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

1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133336093
4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 55830422
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 71977383
1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133336149
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide (CID 133336279) is 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide is Cc1cc(N2CCC(Nc3ccc(C(=O)NC(C)C)cc3[N+](=O)[O-])CC2)nc(C)n1.
What is the InChIKey of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is LMISMWCIHXOQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-13(2)22-21(28)16-5-6-18(19(12-16)27(29)30)25-17-7-9-26(10-8-17)20-11-14(3)23-15(4)24-20/h5-6,11-13,17,25H,7-10H2,1-4H3,(H,22,28).
What are the key properties of 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 412.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133336279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).