N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide

C23H27N5O6 — CID 16959407

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCCCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H27N5O6/c1-3-5-13-26(19-20(24)27(14-6-4-2)23(31)25-21(19)29)22(30)18-12-11-17(34-18)15-7-9-16(10-8-15)28(32)33/h7-12H,3-6,13-14,24H2,1-2H3,(H,25,29,31)
InChIKeyAXFDODYNXLCXNG-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.53
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 16959407) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide
PubChem CID16959407
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCCCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H27N5O6/c1-3-5-13-26(19-20(24)27(14-6-4-2)23(31)25-21(19)29)22(30)18-12-11-17(34-18)15-7-9-16(10-8-15)28(32)33/h7-12H,3-6,13-14,24H2,1-2H3,(H,25,29,31)
InChIKeyAXFDODYNXLCXNG-UHFFFAOYSA-N
XLogP3.53
TPSA157.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-5-(4-chlorophenyl)furan-2-carboxamide
CID 25102512
5-(4-acetylphenyl)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propylfuran-2-carboxamide
CID 16550906
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(4-nitrophenyl)acetamide
CID 42996309
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(methylamino)-5-nitrobenzamide
CID 16963227
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-5-(4-chlorophenyl)-N-(2-methoxyethyl)furan-2-carboxamide
CID 24980841
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-5-methylfuran-2-carboxamide
CID 18077285
6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 33411212
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 18274242
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-bromo-N-(3-methylbutyl)furan-2-carboxamide
CID 26185385
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentyl-1-benzofuran-2-carboxamide
CID 8838834
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 24982337
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-5-bromofuran-2-carboxamide
CID 26186357

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide (CID 16959407) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide is CCCCN(C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide?
The InChIKey is AXFDODYNXLCXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-3-5-13-26(19-20(24)27(14-6-4-2)23(31)25-21(19)29)22(30)18-12-11-17(34-18)15-7-9-16(10-8-15)28(32)33/h7-12H,3-6,13-14,24H2,1-2H3,(H,25,29,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 16959407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).