5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C15H21N5O3 — CID 3728773

IUPAC5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC/C(=N\CCCn1ccnc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H21N5O3/c1-4-11(17-6-5-8-20-9-7-16-10-20)12-13(21)18(2)15(23)19(3)14(12)22/h7,9-10,21H,4-6,8H2,1-3H3/b17-11+
InChIKeyVDMOUFAECQNMND-GZTJUZNOSA-N
MW319.37 g/mol
LogP0.28
Rot. Bonds6

About 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 3728773) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID3728773
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC/C(=N\CCCn1ccnc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H21N5O3/c1-4-11(17-6-5-8-20-9-7-16-10-20)12-13(21)18(2)15(23)19(3)14(12)22/h7,9-10,21H,4-6,8H2,1-3H3/b17-11+
InChIKeyVDMOUFAECQNMND-GZTJUZNOSA-N
XLogP0.28
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5E)-6-hydroxy-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylidene)-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 3406725
(5E)-3-cyclohexyl-6-hydroxy-5-(1-{[3-(1H-imidazol-1-yl)propyl]amino}ethylidene)pyrimidine-2,4(3H,5H)-dione
CID 3697065
(5E)-3-[2-(cyclohex-1-en-1-yl)ethyl]-6-hydroxy-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 3963998
(5E)-3-butyl-6-hydroxy-5-(1-{[3-(1H-imidazol-1-yl)propyl]amino}ethylidene)pyrimidine-2,4(3H,5H)-dione
CID 4873047
(5E)-1-butyl-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 5129107
(E)-5-(1-((3-(1H-imidazol-1-yl)propyl)amino)ethylidene)-1-allylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 3788102
(5E)-3-butyl-6-hydroxy-5-(1-{[3-(1H-imidazol-1-yl)propyl]amino}propylidene)pyrimidine-2,4(3H,5H)-dione
CID 3828146
5-[1-(3-Imidazol-1-ylpropylamino)ethylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 663317
(5E)-1-hexyl-5-[(3-imidazol-1-ylpropylamino)methylidene]-1,3-diazinane-2,4,6-trione
CID 3829696
(5E)-3-cyclohexyl-6-hydroxy-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 4356131
5-({[3-(1H-imidazol-1-yl)propyl]amino}methylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3127106
6-Hydroxy-5-(4-imidazol-1-ylbutanoyl)-1,3-dimethylpyrimidine-2,4-dione
CID 10827470

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 3728773) is 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CC/C(=N\CCCn1ccnc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is VDMOUFAECQNMND-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-4-11(17-6-5-8-20-9-7-16-10-20)12-13(21)18(2)15(23)19(3)14(12)22/h7,9-10,21H,4-6,8H2,1-3H3/b17-11+.
What are the key properties of 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 319.37 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(3-imidazol-1-ylpropyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 3728773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).