2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol

C15H20N8O3 — CID 58748694

IUPAC2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ncc([N+](=O)[O-])cn2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C15H20N8O3/c1-11-18-13(20-15-16-9-12(10-17-15)23(25)26)8-14(19-11)22-4-2-21(3-5-22)6-7-24/h8-10,24H,2-7H2,1H3,(H,16,17,18,19,20)
InChIKeyMDXPEVMDCCTTMM-UHFFFAOYSA-N
MW360.38 g/mol
LogP0.34
Rot. Bonds6

About 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 58748694) has the molecular formula C15H20N8O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID58748694
Molecular FormulaC15H20N8O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCc1nc(Nc2ncc([N+](=O)[O-])cn2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C15H20N8O3/c1-11-18-13(20-15-16-9-12(10-17-15)23(25)26)8-14(19-11)22-4-2-21(3-5-22)6-7-24/h8-10,24H,2-7H2,1H3,(H,16,17,18,19,20)
InChIKeyMDXPEVMDCCTTMM-UHFFFAOYSA-N
XLogP0.34
TPSA133.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.34
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 58748694) is 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol is Cc1nc(Nc2ncc([N+](=O)[O-])cn2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is MDXPEVMDCCTTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8O3/c1-11-18-13(20-15-16-9-12(10-17-15)23(25)26)8-14(19-11)22-4-2-21(3-5-22)6-7-24/h8-10,24H,2-7H2,1H3,(H,16,17,18,19,20).
What are the key properties of 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 360.38 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 58748694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).