N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide

C24H24N6O7 — CID 162673815

IUPACN-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide
SMILESCc1cn(C2CCN(c3ccc(CNC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N6O7/c1-15-14-28(24(33)26-22(15)31)18-8-10-27(11-9-18)17-4-2-16(3-5-17)13-25-23(32)20-7-6-19(29(34)35)12-21(20)30(36)37/h2-7,12,14,18H,8-11,13H2,1H3,(H,25,32)(H,26,31,33)
InChIKeyOIDWVFLRZHPMHO-UHFFFAOYSA-N
MW508.49 g/mol
LogP2.43
Rot. Bonds7

About N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide

N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide (PubChem CID 162673815) has the molecular formula C24H24N6O7 and a molecular weight of 508.49 g/mol. Its IUPAC name is N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide
PubChem CID162673815
Molecular FormulaC24H24N6O7
Molecular Weight508.49 g/mol
Exact Mass508.17
IUPAC NameN-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide
SMILESCc1cn(C2CCN(c3ccc(CNC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N6O7/c1-15-14-28(24(33)26-22(15)31)18-8-10-27(11-9-18)17-4-2-16(3-5-17)13-25-23(32)20-7-6-19(29(34)35)12-21(20)30(36)37/h2-7,12,14,18H,8-11,13H2,1H3,(H,25,32)(H,26,31,33)
InChIKeyOIDWVFLRZHPMHO-UHFFFAOYSA-N
XLogP2.43
TPSA173.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide?
The IUPAC name of N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide (CID 162673815) is N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide is Cc1cn(C2CCN(c3ccc(CNC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide?
The InChIKey is OIDWVFLRZHPMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O7/c1-15-14-28(24(33)26-22(15)31)18-8-10-27(11-9-18)17-4-2-16(3-5-17)13-25-23(32)20-7-6-19(29(34)35)12-21(20)30(36)37/h2-7,12,14,18H,8-11,13H2,1H3,(H,25,32)(H,26,31,33).
What are the key properties of N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide?
N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide has a molecular weight of 508.49 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)piperidin-1-yl]phenyl]methyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 162673815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).