6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione

C24H25ClFN3O2 — CID 23029472

IUPAC6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione
SMILESCn1c(CN2CCC(Cc3cc(F)ccc3Cl)CC2)cc(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H25ClFN3O2/c1-27-21(15-23(30)29(24(27)31)20-5-3-2-4-6-20)16-28-11-9-17(10-12-28)13-18-14-19(26)7-8-22(18)25/h2-8,14-15,17H,9-13,16H2,1H3
InChIKeyMTSPCDLRKQYSQG-UHFFFAOYSA-N
MW441.93 g/mol
LogP3.78
Rot. Bonds5

About 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione

6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione (PubChem CID 23029472) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione
PubChem CID23029472
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione
SMILESCn1c(CN2CCC(Cc3cc(F)ccc3Cl)CC2)cc(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H25ClFN3O2/c1-27-21(15-23(30)29(24(27)31)20-5-3-2-4-6-20)16-28-11-9-17(10-12-28)13-18-14-19(26)7-8-22(18)25/h2-8,14-15,17H,9-13,16H2,1H3
InChIKeyMTSPCDLRKQYSQG-UHFFFAOYSA-N
XLogP3.78
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione?
The IUPAC name of 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione (CID 23029472) is 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione is Cn1c(CN2CCC(Cc3cc(F)ccc3Cl)CC2)cc(=O)n(-c2ccccc2)c1=O.
What is the InChIKey of 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione?
The InChIKey is MTSPCDLRKQYSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c1-27-21(15-23(30)29(24(27)31)20-5-3-2-4-6-20)16-28-11-9-17(10-12-28)13-18-14-19(26)7-8-22(18)25/h2-8,14-15,17H,9-13,16H2,1H3.
What are the key properties of 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione?
6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione has a molecular weight of 441.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 23029472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).