6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione

C14H21N5O3 — CID 135485075

IUPAC6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/N2CCN(C)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C14H21N5O3/c1-4-5-19-13(21)11(12(20)15-14(19)22)10(2)16-18-8-6-17(3)7-9-18/h4,21H,1,5-9H2,2-3H3,(H,15,20,22)/b16-10+
InChIKeyGTABQLFTQVWKIN-MHWRWJLKSA-N
MW307.35 g/mol
LogP-0.60
Rot. Bonds4

About 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione

6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 135485075) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID135485075
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/N2CCN(C)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C14H21N5O3/c1-4-5-19-13(21)11(12(20)15-14(19)22)10(2)16-18-8-6-17(3)7-9-18/h4,21H,1,5-9H2,2-3H3,(H,15,20,22)/b16-10+
InChIKeyGTABQLFTQVWKIN-MHWRWJLKSA-N
XLogP-0.60
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione (CID 135485075) is 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(C)=N/N2CCN(C)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is GTABQLFTQVWKIN-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-4-5-19-13(21)11(12(20)15-14(19)22)10(2)16-18-8-6-17(3)7-9-18/h4,21H,1,5-9H2,2-3H3,(H,15,20,22)/b16-10+.
What are the key properties of 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 307.35 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 135485075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).