2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine

C14H19N7O3 — CID 3571272

IUPAC2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCN1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N7O3/c1-19-4-6-20(7-5-19)13-11(21(22)23)12(15)17-14(18-13)16-9-10-3-2-8-24-10/h2-3,8H,4-7,9H2,1H3,(H3,15,16,17,18)
InChIKeyPQLKLZBORRMNKP-UHFFFAOYSA-N
MW333.35 g/mol
LogP0.92
Rot. Bonds5

About 2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine

2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3571272) has the molecular formula C14H19N7O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID3571272
Molecular FormulaC14H19N7O3
Molecular Weight333.35 g/mol
Exact Mass333.15
IUPAC Name2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCN1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N7O3/c1-19-4-6-20(7-5-19)13-11(21(22)23)12(15)17-14(18-13)16-9-10-3-2-8-24-10/h2-3,8H,4-7,9H2,1H3,(H3,15,16,17,18)
InChIKeyPQLKLZBORRMNKP-UHFFFAOYSA-N
XLogP0.92
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.92
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-morpholin-4-yl-5-nitropyrimidin-2-yl)(2-furylmethyl)amine
CID 3425911
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-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (CID 3571272) is 2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is CN1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is PQLKLZBORRMNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O3/c1-19-4-6-20(7-5-19)13-11(21(22)23)12(15)17-14(18-13)16-9-10-3-2-8-24-10/h2-3,8H,4-7,9H2,1H3,(H3,15,16,17,18).
What are the key properties of 2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(furan-2-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 333.35 g/mol, XLogP of 0.92, 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-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3571272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).