6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

C16H15N5O3 — CID 22526926

IUPAC6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCN(c1ccccc1)c1ncnc(NCc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-20(12-6-3-2-4-7-12)16-14(21(22)23)15(18-11-19-16)17-10-13-8-5-9-24-13/h2-9,11H,10H2,1H3,(H,17,18,19)
InChIKeyTYHOOONLDILYJB-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.36
Rot. Bonds6

About 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine

6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 22526926) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
PubChem CID22526926
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
SMILESCN(c1ccccc1)c1ncnc(NCc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-20(12-6-3-2-4-7-12)16-14(21(22)23)15(18-11-19-16)17-10-13-8-5-9-24-13/h2-9,11H,10H2,1H3,(H,17,18,19)
InChIKeyTYHOOONLDILYJB-UHFFFAOYSA-N
XLogP3.36
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.36
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

4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526966
6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22528636
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494617
6-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80782363
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528665
4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112725379
N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528666
4-bromo-N-(furan-2-ylmethyl)-3-nitropyridin-2-amine
CID 24903357
N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 23484847
4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954

Frequently Asked Questions

What is the IUPAC name of 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine (CID 22526926) is 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is CN(c1ccccc1)c1ncnc(NCc2ccco2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is TYHOOONLDILYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-20(12-6-3-2-4-7-12)16-14(21(22)23)15(18-11-19-16)17-10-13-8-5-9-24-13/h2-9,11H,10H2,1H3,(H,17,18,19).
What are the key properties of 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine?
6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 325.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 22526926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).