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

C13H16N6O4 — CID 3425911

IUPAC2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccco2)nc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c14-11-10(19(20)21)12(18-3-6-22-7-4-18)17-13(16-11)15-8-9-2-1-5-23-9/h1-2,5H,3-4,6-8H2,(H3,14,15,16,17)
InChIKeyMHYDDNHOOFQPBF-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.01
Rot. Bonds5

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

2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine (PubChem CID 3425911) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
PubChem CID3425911
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccco2)nc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4/c14-11-10(19(20)21)12(18-3-6-22-7-4-18)17-13(16-11)15-8-9-2-1-5-23-9/h1-2,5H,3-4,6-8H2,(H3,14,15,16,17)
InChIKeyMHYDDNHOOFQPBF-UHFFFAOYSA-N
XLogP1.01
TPSA132.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
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-(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
{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
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
{4-Amino-5-nitro-6-[4-benzylpiperazinyl]pyrimidin-2-yl}(2-furylmethyl)amine
CID 3579343
[4-Amino-6-(4-methylpiperidyl)-5-nitropyrimidin-2-yl](2-furylmethyl)amine
CID 3796482
N~2~-(furan-2-ylmethyl)-5-nitro-6-(piperidin-1-yl)pyrimidine-2,4-diamine
CID 3809812

Frequently Asked Questions

What is the IUPAC name of 2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine (CID 3425911) is 2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine is Nc1nc(NCc2ccco2)nc(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
The InChIKey is MHYDDNHOOFQPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c14-11-10(19(20)21)12(18-3-6-22-7-4-18)17-13(16-11)15-8-9-2-1-5-23-9/h1-2,5H,3-4,6-8H2,(H3,14,15,16,17).
What are the key properties of 2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine has a molecular weight of 320.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(furan-2-ylmethyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3425911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).