4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one

C9H14N6O3 — CID 135470069

IUPAC4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N)c(N2CCN([N+](=O)[O-])CC2)c(=O)[nH]1
InChIInChI=1S/C9H14N6O3/c1-6-11-8(10)7(9(16)12-6)13-2-4-14(5-3-13)15(17)18/h2-5H2,1H3,(H3,10,11,12,16)
InChIKeySTAVTTWTUCEAMZ-UHFFFAOYSA-N
MW254.25 g/mol
LogP-1.03
Rot. Bonds2

About 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one

4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135470069) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135470069
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N)c(N2CCN([N+](=O)[O-])CC2)c(=O)[nH]1
InChIInChI=1S/C9H14N6O3/c1-6-11-8(10)7(9(16)12-6)13-2-4-14(5-3-13)15(17)18/h2-5H2,1H3,(H3,10,11,12,16)
InChIKeySTAVTTWTUCEAMZ-UHFFFAOYSA-N
XLogP-1.03
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one (CID 135470069) is 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one is Cc1nc(N)c(N2CCN([N+](=O)[O-])CC2)c(=O)[nH]1.
What is the InChIKey of 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is STAVTTWTUCEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O3/c1-6-11-8(10)7(9(16)12-6)13-2-4-14(5-3-13)15(17)18/h2-5H2,1H3,(H3,10,11,12,16).
What are the key properties of 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one?
4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 254.25 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135470069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).