4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine

C17H18N6O4 — CID 3821814

IUPAC4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N6O4/c1-2-26-12-7-5-11(6-8-12)20-16-14(23(24)25)15(18)21-17(22-16)19-10-13-4-3-9-27-13/h3-9H,2,10H2,1H3,(H4,18,19,20,21,22)
InChIKeyCFAVAGKQAHGJHF-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.31
Rot. Bonds8

About 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine

4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3821814) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3821814
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Name4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N6O4/c1-2-26-12-7-5-11(6-8-12)20-16-14(23(24)25)15(18)21-17(22-16)19-10-13-4-3-9-27-13/h3-9H,2,10H2,1H3,(H4,18,19,20,21,22)
InChIKeyCFAVAGKQAHGJHF-UHFFFAOYSA-N
XLogP3.31
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-Amino-6-morpholin-4-yl-5-nitropyrimidin-2-yl)(2-furylmethyl)amine
CID 3425911
[4-Amino-6-(4-methylpiperazinyl)-5-nitropyrimidin-2-yl](2-furylmethyl)amine
CID 3571272
2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3624808
N'-(2,5-Dimethoxy-phenyl)-N-furan-2-ylmethyl-5-nitro-pyrimidine-2,4,6-triamine
CID 3632532
N-Furan-2-ylmethyl-5-nitro-N'-m-tolyl-pyrimidine-2,4,6-triamine
CID 3794495
4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3822185
N-Furan-2-ylmethyl-N'-(2-methoxy-phenyl)-5-nitro-pyrimidine-2,4,6-triamine
CID 3834358
N-{4-amino-6-[(4-ethoxyphenyl)amino]-5-nitropyrimidin-2-yl}glycine
CID 3837489
2-N-(4-ethoxyphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
CID 4322814
N2-(2-furanylmethyl)-5-nitro-6-(1-pyrrolidinyl)pyrimidine-2,4-diamine
CID 4353120
2-[[6-Amino-2-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3274218
{4-Amino-5-nitro-6-[4-benzylpiperazinyl]pyrimidin-2-yl}(2-furylmethyl)amine
CID 3579343

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3821814) is 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is CCOc1ccc(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is CFAVAGKQAHGJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c1-2-26-12-7-5-11(6-8-12)20-16-14(23(24)25)15(18)21-17(22-16)19-10-13-4-3-9-27-13/h3-9H,2,10H2,1H3,(H4,18,19,20,21,22).
What are the key properties of 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 370.37 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3821814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).