6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione

C20H27ClN4O4 — CID 42956310

IUPAC6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N2CCCCC2)c(=O)n(CC(O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H27ClN4O4/c1-29-12-11-24-18(22)17(23-9-3-2-4-10-23)19(27)25(20(24)28)13-16(26)14-5-7-15(21)8-6-14/h5-8,16,26H,2-4,9-13,22H2,1H3
InChIKeySBELWXYUXNZQDJ-UHFFFAOYSA-N
MW422.91 g/mol
LogP1.62
Rot. Bonds7

About 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione

6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione (PubChem CID 42956310) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione
PubChem CID42956310
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N2CCCCC2)c(=O)n(CC(O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H27ClN4O4/c1-29-12-11-24-18(22)17(23-9-3-2-4-10-23)19(27)25(20(24)28)13-16(26)14-5-7-15(21)8-6-14/h5-8,16,26H,2-4,9-13,22H2,1H3
InChIKeySBELWXYUXNZQDJ-UHFFFAOYSA-N
XLogP1.62
TPSA102.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione (CID 42956310) is 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione is COCCn1c(N)c(N2CCCCC2)c(=O)n(CC(O)c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione?
The InChIKey is SBELWXYUXNZQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-29-12-11-24-18(22)17(23-9-3-2-4-10-23)19(27)25(20(24)28)13-16(26)14-5-7-15(21)8-6-14/h5-8,16,26H,2-4,9-13,22H2,1H3.
What are the key properties of 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione?
6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione has a molecular weight of 422.91 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-5-piperidin-1-ylpyrimidine-2,4-dione is sourced from PubChem (CID 42956310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).