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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Related Compounds

1-(2-Methyl-5-nitroimidazol-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 134129965
2-[2,2-Difluoroethyl-[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 108150177
2-[2,2-Difluoroethyl-[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 108150180
2-[[2-(Ethylamino)-5-nitropyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 108150185
4-(2-Morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine
CID 3231370
N2-(2-morpholinoethyl)-5-nitropyrimidine-2,4-diamine
CID 52417602
2-(4-(4-Amino-5-nitropyrimidin-2-yl)piperazin-1-yl)ethanol
CID 52907502
2,4-Bis[4-(2-methoxyethyl)piperazin-1-yl]-5-nitropyrimidine
CID 162394832
2-((2-Amino-5-nitropyrimidin-4-yl)amino)ethan-1-ol
CID 11513939
N-(5-nitro-2-pyrimidinyl)-4-Morpholinepropanamine
CID 24823899
2-{4-[6-(5-Amino-pyrimidin-2-ylamino)-2-methyl-pyrimidin-4-yl]-piperazin-1-yl}-ethanol
CID 58748698
2-chloro-6-(4-morpholinyl)-5-nitro-N-(5-pyrimidinyl)-4-pyrimidinamine
CID 86649782

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).