4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine

C14H23N7O2 — CID 7584049

IUPAC4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
SMILESCN1CCN(c2ncnc(N3CCN(C)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H23N7O2/c1-17-3-7-19(8-4-17)13-12(21(22)23)14(16-11-15-13)20-9-5-18(2)6-10-20/h11H,3-10H2,1-2H3
InChIKeyJBWKSDUANUQBDV-UHFFFAOYSA-N
MW321.38 g/mol
LogP-0.11
Rot. Bonds3

About 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine

4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine (PubChem CID 7584049) has the molecular formula C14H23N7O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine.

Molecular Properties

Compound Name4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
PubChem CID7584049
Molecular FormulaC14H23N7O2
Molecular Weight321.38 g/mol
Exact Mass321.19
IUPAC Name4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
SMILESCN1CCN(c2ncnc(N3CCN(C)CC3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H23N7O2/c1-17-3-7-19(8-4-17)13-12(21(22)23)14(16-11-15-13)20-9-5-18(2)6-10-20/h11H,3-10H2,1-2H3
InChIKeyJBWKSDUANUQBDV-UHFFFAOYSA-N
XLogP-0.11
TPSA81.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23490239
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
CID 23490142
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483494
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23485641
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204
6-(4-methylpiperazin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480793
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine?
The IUPAC name of 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine (CID 7584049) is 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine.
What is the SMILES notation for 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine?
The canonical SMILES for 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine is CN1CCN(c2ncnc(N3CCN(C)CC3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine?
The InChIKey is JBWKSDUANUQBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O2/c1-17-3-7-19(8-4-17)13-12(21(22)23)14(16-11-15-13)20-9-5-18(2)6-10-20/h11H,3-10H2,1-2H3.
What are the key properties of 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine?
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine has a molecular weight of 321.38 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine is sourced from PubChem (CID 7584049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).