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

C17H18N6O5 — CID 3632532

IUPAC4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccc(OC)c(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H18N6O5/c1-26-10-5-6-13(27-2)12(8-10)20-16-14(23(24)25)15(18)21-17(22-16)19-9-11-4-3-7-28-11/h3-8H,9H2,1-2H3,(H4,18,19,20,21,22)
InChIKeyCERQKXHPAHSFOU-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.93
Rot. Bonds8

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

4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3632532) has the molecular formula C17H18N6O5 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3632532
Molecular FormulaC17H18N6O5
Molecular Weight386.37 g/mol
Exact Mass386.13
IUPAC Name4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOc1ccc(OC)c(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H18N6O5/c1-26-10-5-6-13(27-2)12(8-10)20-16-14(23(24)25)15(18)21-17(22-16)19-9-11-4-3-7-28-11/h3-8H,9H2,1-2H3,(H4,18,19,20,21,22)
InChIKeyCERQKXHPAHSFOU-UHFFFAOYSA-N
XLogP2.93
TPSA150.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine with MolForge

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Related Compounds

2-N-butan-2-yl-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3336201
(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-Furan-2-ylmethyl-5-nitro-N'-m-tolyl-pyrimidine-2,4,6-triamine
CID 3794495
{6-Amino-2-[(2-furylmethyl)amino]-5-nitropyrimidin-4-yl}(4-ethoxyphenyl)amine
CID 3821814
4-N-(4-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3822185
N4-(2,5-dimethoxyphenyl)-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3824882
N-Furan-2-ylmethyl-N'-(2-methoxy-phenyl)-5-nitro-pyrimidine-2,4,6-triamine
CID 3834358
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
N'-(2,5-Dimethoxy-phenyl)-N-(3-dimethylamino-propyl)-5-nitro-pyrimidine-2,4,6-triamine
CID 3642542

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3632532) is 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is COc1ccc(OC)c(Nc2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is CERQKXHPAHSFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O5/c1-26-10-5-6-13(27-2)12(8-10)20-16-14(23(24)25)15(18)21-17(22-16)19-9-11-4-3-7-28-11/h3-8H,9H2,1-2H3,(H4,18,19,20,21,22).
What are the key properties of 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 386.37 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3632532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).