5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione

C23H27ClFN3O3 — CID 2232438

IUPAC5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESO=c1c(/C=N/c2ccc(Cl)c(F)c2)c(O)n(C2CCCCC2)c(=O)n1C1CCCCC1
InChIInChI=1S/C23H27ClFN3O3/c24-19-12-11-15(13-20(19)25)26-14-18-21(29)27(16-7-3-1-4-8-16)23(31)28(22(18)30)17-9-5-2-6-10-17/h11-14,16-17,29H,1-10H2/b26-14+
InChIKeyCYYWNGQGKVZULZ-VULFUBBASA-N
MW447.94 g/mol
LogP5.27
Rot. Bonds4

About 5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione

5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 2232438) has the molecular formula C23H27ClFN3O3 and a molecular weight of 447.94 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione
PubChem CID2232438
Molecular FormulaC23H27ClFN3O3
Molecular Weight447.94 g/mol
Exact Mass447.17
IUPAC Name5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESO=c1c(/C=N/c2ccc(Cl)c(F)c2)c(O)n(C2CCCCC2)c(=O)n1C1CCCCC1
InChIInChI=1S/C23H27ClFN3O3/c24-19-12-11-15(13-20(19)25)26-14-18-21(29)27(16-7-3-1-4-8-16)23(31)28(22(18)30)17-9-5-2-6-10-17/h11-14,16-17,29H,1-10H2/b26-14+
InChIKeyCYYWNGQGKVZULZ-VULFUBBASA-N
XLogP5.27
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.27
H-Bond Donors ≤ 51
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-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione (CID 2232438) is 5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione is O=c1c(/C=N/c2ccc(Cl)c(F)c2)c(O)n(C2CCCCC2)c(=O)n1C1CCCCC1.
What is the InChIKey of 5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is CYYWNGQGKVZULZ-VULFUBBASA-N. The full InChI is InChI=1S/C23H27ClFN3O3/c24-19-12-11-15(13-20(19)25)26-14-18-21(29)27(16-7-3-1-4-8-16)23(31)28(22(18)30)17-9-5-2-6-10-17/h11-14,16-17,29H,1-10H2/b26-14+.
What are the key properties of 5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione?
5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 447.94 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-fluorophenyl)iminomethyl]-1,3-dicyclohexyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 2232438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).