4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one

C15H17N5O3 — CID 135817338

IUPAC4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O3/c21-15-13(20(22)23)14(16-11-17-15)19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,16,17,21)
InChIKeyRRGIMNINEYLWBD-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.00
Rot. Bonds4

About 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one

4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135817338) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
PubChem CID135817338
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O3/c21-15-13(20(22)23)14(16-11-17-15)19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,16,17,21)
InChIKeyRRGIMNINEYLWBD-UHFFFAOYSA-N
XLogP1.00
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-nitro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
CID 135819103
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116
4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
CID 3738330
4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 23491289
6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 3402502
4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine
CID 114043819
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
6-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)-5-nitro-N-propylpyrimidin-4-amine
CID 3747252
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135719368
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
1-benzyl-4-(4-nitro-1H-pyrazol-5-yl)piperazine
CID 4767803

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one (CID 135817338) is 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is RRGIMNINEYLWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c21-15-13(20(22)23)14(16-11-17-15)19-8-6-18(7-9-19)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,16,17,21).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 315.33 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135817338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).