4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine

C17H17N5O3 — CID 23484847

IUPAC4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(NCc3ccco3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H17N5O3/c1-11-5-6-13(8-12(11)2)21-17-15(22(23)24)16(19-10-20-17)18-9-14-4-3-7-25-14/h3-8,10H,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyQEBZOLXHRQNIAU-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.95
Rot. Bonds6

About 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine

4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23484847) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23484847
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(NCc3ccco3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H17N5O3/c1-11-5-6-13(8-12(11)2)21-17-15(22(23)24)16(19-10-20-17)18-9-14-4-3-7-25-14/h3-8,10H,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyQEBZOLXHRQNIAU-UHFFFAOYSA-N
XLogP3.95
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.95
H-Bond Donors ≤ 52
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

6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22528636
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528626
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528665
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494617
N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528666
6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480767
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
6-N-(furan-2-ylmethyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526926
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80749158
N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528671
4-bromo-N-(furan-2-ylmethyl)-3-nitropyridin-2-amine
CID 24903357

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine (CID 23484847) is 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(NCc3ccco3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is QEBZOLXHRQNIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11-5-6-13(8-12(11)2)21-17-15(22(23)24)16(19-10-20-17)18-9-14-4-3-7-25-14/h3-8,10H,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 339.36 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).