5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C12H19N5O3 — CID 135451656

IUPAC5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCC/C(=N\N1CCN(C)CC1)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H19N5O3/c1-3-8(15-17-6-4-16(2)5-7-17)9-10(18)13-12(20)14-11(9)19/h3-7H2,1-2H3,(H3,13,14,18,19,20)/b15-8+
InChIKeyTVXAPPSVAMVSHP-OVCLIPMQSA-N
MW281.32 g/mol
LogP-0.87
Rot. Bonds3

About 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 135451656) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID135451656
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCC/C(=N\N1CCN(C)CC1)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H19N5O3/c1-3-8(15-17-6-4-16(2)5-7-17)9-10(18)13-12(20)14-11(9)19/h3-7H2,1-2H3,(H3,13,14,18,19,20)/b15-8+
InChIKeyTVXAPPSVAMVSHP-OVCLIPMQSA-N
XLogP-0.87
TPSA104.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 135451656) is 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione is CC/C(=N\N1CCN(C)CC1)c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is TVXAPPSVAMVSHP-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-3-8(15-17-6-4-16(2)5-7-17)9-10(18)13-12(20)14-11(9)19/h3-7H2,1-2H3,(H3,13,14,18,19,20)/b15-8+.
What are the key properties of 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 281.32 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 135451656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).