2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one

C10H15N5O3 — CID 135489784

IUPAC2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1nc(C)c(N2CCN([N+](=O)[O-])CC2)c(=O)[nH]1
InChIInChI=1S/C10H15N5O3/c1-7-9(10(16)12-8(2)11-7)13-3-5-14(6-4-13)15(17)18/h3-6H2,1-2H3,(H,11,12,16)
InChIKeyMUFPQKPNCOHJIG-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.30
Rot. Bonds2

About 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one

2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 135489784) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID135489784
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCc1nc(C)c(N2CCN([N+](=O)[O-])CC2)c(=O)[nH]1
InChIInChI=1S/C10H15N5O3/c1-7-9(10(16)12-8(2)11-7)13-3-5-14(6-4-13)15(17)18/h3-6H2,1-2H3,(H,11,12,16)
InChIKeyMUFPQKPNCOHJIG-UHFFFAOYSA-N
XLogP-0.30
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one (CID 135489784) is 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one is Cc1nc(C)c(N2CCN([N+](=O)[O-])CC2)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is MUFPQKPNCOHJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-7-9(10(16)12-8(2)11-7)13-3-5-14(6-4-13)15(17)18/h3-6H2,1-2H3,(H,11,12,16).
What are the key properties of 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one?
2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 253.26 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(4-nitropiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135489784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).