4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine

C11H13N5O3 — CID 80795257

IUPAC4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(Cc1ccco1)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3/c1-2-15(6-8-4-3-5-19-8)11-9(16(17)18)10(12)13-7-14-11/h3-5,7H,2,6H2,1H3,(H2,12,13,14)
InChIKeyOENWDZNFSXBVQI-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.59
Rot. Bonds5

About 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine

4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80795257) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80795257
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(Cc1ccco1)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3/c1-2-15(6-8-4-3-5-19-8)11-9(16(17)18)10(12)13-7-14-11/h3-5,7H,2,6H2,1H3,(H2,12,13,14)
InChIKeyOENWDZNFSXBVQI-UHFFFAOYSA-N
XLogP1.59
TPSA111.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

2-N-ethyl-2-N-(furan-2-ylmethyl)-3-nitropyridine-2,6-diamine
CID 80796190
2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide
CID 80808990
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112725379
6-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80782363
N-ethyl-N-(furan-2-ylmethyl)-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 80896459
4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80784628
ethyl 3-[[6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]-(furan-2-ylmethyl)amino]propanoate
CID 3838017
2-chloro-4-N-ethyl-4-N-(furan-2-ylmethyl)pyrimidine-4,5-diamine
CID 114043650
6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81442388
ethyl 3-[furan-2-ylmethyl-[5-nitro-6-(prop-2-ynylamino)pyrimidin-4-yl]amino]propanoate
CID 4987808
4-N-[2-(dimethylamino)ethyl]-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80815798

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine (CID 80795257) is 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine is CCN(Cc1ccco1)c1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is OENWDZNFSXBVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-2-15(6-8-4-3-5-19-8)11-9(16(17)18)10(12)13-7-14-11/h3-5,7H,2,6H2,1H3,(H2,12,13,14).
What are the key properties of 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 263.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80795257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).