6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione

C21H35N5O4 — CID 2453936

IUPAC6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N2[C@@H](C)CCC[C@@H]2C)c1=O
InChIInChI=1S/C21H35N5O4/c1-4-5-9-24-19(22)18(23-10-12-30-13-11-23)20(28)25(21(24)29)14-17(27)26-15(2)7-6-8-16(26)3/h15-16H,4-14,22H2,1-3H3/t15-,16-/m0/s1
InChIKeyZUGCESJPFIOASQ-HOTGVXAUSA-N
MW421.54 g/mol
LogP1.02
Rot. Bonds6

About 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione

6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione (PubChem CID 2453936) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione
PubChem CID2453936
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Name6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N2[C@@H](C)CCC[C@@H]2C)c1=O
InChIInChI=1S/C21H35N5O4/c1-4-5-9-24-19(22)18(23-10-12-30-13-11-23)20(28)25(21(24)29)14-17(27)26-15(2)7-6-8-16(26)3/h15-16H,4-14,22H2,1-3H3/t15-,16-/m0/s1
InChIKeyZUGCESJPFIOASQ-HOTGVXAUSA-N
XLogP1.02
TPSA102.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione (CID 2453936) is 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione is CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N2[C@@H](C)CCC[C@@H]2C)c1=O.
What is the InChIKey of 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione?
The InChIKey is ZUGCESJPFIOASQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-4-5-9-24-19(22)18(23-10-12-30-13-11-23)20(28)25(21(24)29)14-17(27)26-15(2)7-6-8-16(26)3/h15-16H,4-14,22H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione?
6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione has a molecular weight of 421.54 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-morpholin-4-ylpyrimidine-2,4-dione is sourced from PubChem (CID 2453936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).