N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide

C18H20N6O5 — CID 122318432

IUPACN-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide
SMILESCc1cc(N2CCCCC2)nc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H20N6O5/c1-12-7-17(22-5-3-2-4-6-22)21-16(20-12)11-19-18(25)13-8-14(23(26)27)10-15(9-13)24(28)29/h7-10H,2-6,11H2,1H3,(H,19,25)
InChIKeyIOOBXKKWGJQXBK-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.52
Rot. Bonds6

About N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide

N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide (PubChem CID 122318432) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide
PubChem CID122318432
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC NameN-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide
SMILESCc1cc(N2CCCCC2)nc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H20N6O5/c1-12-7-17(22-5-3-2-4-6-22)21-16(20-12)11-19-18(25)13-8-14(23(26)27)10-15(9-13)24(28)29/h7-10H,2-6,11H2,1H3,(H,19,25)
InChIKeyIOOBXKKWGJQXBK-UHFFFAOYSA-N
XLogP2.52
TPSA144.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
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-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-5-nitrofuran-2-carboxamide
CID 122318177
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]naphthalene-2-carboxamide
CID 122318067
4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318023
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyrimidine-2-carboxamide
CID 121137147
4-cyano-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318242
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 122318097
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122317863
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-nitrobenzamide
CID 121075047
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 122318073
4-bromo-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 122318277
3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122317873
2,3,4-trifluoro-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318276

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide (CID 122318432) is N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide is Cc1cc(N2CCCCC2)nc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide?
The InChIKey is IOOBXKKWGJQXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O5/c1-12-7-17(22-5-3-2-4-6-22)21-16(20-12)11-19-18(25)13-8-14(23(26)27)10-15(9-13)24(28)29/h7-10H,2-6,11H2,1H3,(H,19,25).
What are the key properties of N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide?
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide has a molecular weight of 400.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 122318432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).