1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C18H20ClN3O4 — CID 136689624

IUPAC1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\C[C@@H]1CCCO1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20ClN3O4/c1-2-14(20-10-13-4-3-9-26-13)15-16(23)21-18(25)22(17(15)24)12-7-5-11(19)6-8-12/h5-8,13,24H,2-4,9-10H2,1H3,(H,21,23,25)/b20-14+/t13-/m0/s1
InChIKeyCZDRBPNKXSJPJF-XXACCHKKSA-N
MW377.83 g/mol
LogP2.26
Rot. Bonds5

About 1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 136689624) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID136689624
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\C[C@@H]1CCCO1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20ClN3O4/c1-2-14(20-10-13-4-3-9-26-13)15-16(23)21-18(25)22(17(15)24)12-7-5-11(19)6-8-12/h5-8,13,24H,2-4,9-10H2,1H3,(H,21,23,25)/b20-14+/t13-/m0/s1
InChIKeyCZDRBPNKXSJPJF-XXACCHKKSA-N
XLogP2.26
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.26
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-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 136689624) is 1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CC/C(=N\C[C@@H]1CCCO1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is CZDRBPNKXSJPJF-XXACCHKKSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-2-14(20-10-13-4-3-9-26-13)15-16(23)21-18(25)22(17(15)24)12-7-5-11(19)6-8-12/h5-8,13,24H,2-4,9-10H2,1H3,(H,21,23,25)/b20-14+/t13-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-chlorophenyl)-5-[C-ethyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 377.83 g/mol, XLogP of 2.26, 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-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136689624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).