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

C10H15N5O3 — CID 135817334

IUPAC4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCCN1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C10H15N5O3/c1-2-13-3-5-14(6-4-13)9-8(15(17)18)10(16)12-7-11-9/h7H,2-6H2,1H3,(H,11,12,16)
InChIKeyWMQCMIBAKSEJJN-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.18
Rot. Bonds3

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

4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135817334) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
PubChem CID135817334
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCCN1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C10H15N5O3/c1-2-13-3-5-14(6-4-13)9-8(15(17)18)10(16)12-7-11-9/h7H,2-6H2,1H3,(H,11,12,16)
InChIKeyWMQCMIBAKSEJJN-UHFFFAOYSA-N
XLogP-0.18
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.18
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

2-amino-4-(diethylamino)-5-nitroso-1H-pyrimidin-6-one
CID 135987602
Pyrimidine, 2-amino-1,6-dihydro-1-methyl-4-methylamino-5-nitro-6-oxo-
CID 171384531
2-[(Dimethylamino)methylene]amino-6-methyl-5-nitro-4-pyrimidinol
CID 135536119
4-morpholin-4-yl-5-nitro-1H-pyrimidin-6-one
CID 135817330
4-Oxo-2-pyrimidinyl)-N,N-dimethyl-
CID 136229113
2-(Diethylamino)-6-methyl-5-nitropyrimidin-4(1H)-one
CID 136275139
4-amino-2-(4-methylpiperazin-1-yl)-5-nitroso-1H-pyrimidin-6-one
CID 171653769
6-Amino-2-[2-[bis(2-aminoethyl)amino]ethylamino]-3-methyl-5-nitropyrimidin-4-one
CID 102161023
4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135678115
2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile
CID 135678116
3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile
CID 135678117
4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135678118

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one (CID 135817334) is 4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one is CCN1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is WMQCMIBAKSEJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-2-13-3-5-14(6-4-13)9-8(15(17)18)10(16)12-7-11-9/h7H,2-6H2,1H3,(H,11,12,16).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 253.26 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135817334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).