N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide

C16H20N6O4 — CID 122294849

IUPACN-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C16H20N6O4/c1-11-10-13(21-8-2-3-9-21)20-16(19-11)18-7-6-17-15(23)12-4-5-14(26-12)22(24)25/h4-5,10H,2-3,6-9H2,1H3,(H,17,23)(H,18,19,20)
InChIKeyHOKIBODVFHSPMF-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.73
Rot. Bonds7

About N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide

N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 122294849) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide
PubChem CID122294849
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC NameN-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C16H20N6O4/c1-11-10-13(21-8-2-3-9-21)20-16(19-11)18-7-6-17-15(23)12-4-5-14(26-12)22(24)25/h4-5,10H,2-3,6-9H2,1H3,(H,17,23)(H,18,19,20)
InChIKeyHOKIBODVFHSPMF-UHFFFAOYSA-N
XLogP1.73
TPSA126.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-5-nitrofuran-2-carboxamide
CID 122318177
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-nitrobenzamide
CID 121075047
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122294344
2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122294929
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide
CID 122294897
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005
2-ethyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 121075133
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122294987
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide
CID 121075284
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
2,4-difluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075195

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide (CID 122294849) is N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide is Cc1cc(N2CCCC2)nc(NCCNC(=O)c2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is HOKIBODVFHSPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4/c1-11-10-13(21-8-2-3-9-21)20-16(19-11)18-7-6-17-15(23)12-4-5-14(26-12)22(24)25/h4-5,10H,2-3,6-9H2,1H3,(H,17,23)(H,18,19,20).
What are the key properties of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide?
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 122294849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).