1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C19H17ClN4O3 — CID 3666408

IUPAC1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-15(22-11-12-4-3-9-21-10-12)16-17(25)23-19(27)24(18(16)26)14-7-5-13(20)6-8-14/h3-10,26H,2,11H2,1H3,(H,23,25,27)/b22-15+
InChIKeyRGBPIASMJNJMRP-PXLXIMEGSA-N
MW384.82 g/mol
LogP2.68
Rot. Bonds5

About 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3666408) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3666408
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-15(22-11-12-4-3-9-21-10-12)16-17(25)23-19(27)24(18(16)26)14-7-5-13(20)6-8-14/h3-10,26H,2,11H2,1H3,(H,23,25,27)/b22-15+
InChIKeyRGBPIASMJNJMRP-PXLXIMEGSA-N
XLogP2.68
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.68
H-Bond Donors ≤ 52
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 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3666408) is 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CC/C(=N\Cc1cccnc1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is RGBPIASMJNJMRP-PXLXIMEGSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-2-15(22-11-12-4-3-9-21-10-12)16-17(25)23-19(27)24(18(16)26)14-7-5-13(20)6-8-14/h3-10,26H,2,11H2,1H3,(H,23,25,27)/b22-15+.
What are the key properties of 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 384.82 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3666408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).