3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione

C26H30ClN3O3 — CID 23029374

IUPAC3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(CC2CCN(Cc3cc(=O)n(Cc4ccccc4)c(=O)n3C)CC2)c1
InChIInChI=1S/C26H30ClN3O3/c1-28-22(16-25(31)30(26(28)32)17-20-6-4-3-5-7-20)18-29-12-10-19(11-13-29)14-21-15-23(33-2)8-9-24(21)27/h3-9,15-16,19H,10-14,17-18H2,1-2H3
InChIKeyHKMOCVWBGFOIKY-UHFFFAOYSA-N
MW468.00 g/mol
LogP3.71
Rot. Bonds7

About 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione

3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 23029374) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione
PubChem CID23029374
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(CC2CCN(Cc3cc(=O)n(Cc4ccccc4)c(=O)n3C)CC2)c1
InChIInChI=1S/C26H30ClN3O3/c1-28-22(16-25(31)30(26(28)32)17-20-6-4-3-5-7-20)18-29-12-10-19(11-13-29)14-21-15-23(33-2)8-9-24(21)27/h3-9,15-16,19H,10-14,17-18H2,1-2H3
InChIKeyHKMOCVWBGFOIKY-UHFFFAOYSA-N
XLogP3.71
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 23029374) is 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione is COc1ccc(Cl)c(CC2CCN(Cc3cc(=O)n(Cc4ccccc4)c(=O)n3C)CC2)c1.
What is the InChIKey of 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is HKMOCVWBGFOIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-28-22(16-25(31)30(26(28)32)17-20-6-4-3-5-7-20)18-29-12-10-19(11-13-29)14-21-15-23(33-2)8-9-24(21)27/h3-9,15-16,19H,10-14,17-18H2,1-2H3.
What are the key properties of 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione?
3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 468.00 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 23029374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).