6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione

C22H34N4O5 — CID 23349133

IUPAC6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCCCOc1ccc(OCC(O)CNCCNc2cc(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C22H34N4O5/c1-4-5-6-13-30-18-7-9-19(10-8-18)31-16-17(27)15-23-11-12-24-20-14-21(28)26(3)22(29)25(20)2/h7-10,14,17,23-24,27H,4-6,11-13,15-16H2,1-3H3
InChIKeyXQFLJOWNNQSOOP-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.09
Rot. Bonds14

About 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione

6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 23349133) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID23349133
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Name6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCCCCOc1ccc(OCC(O)CNCCNc2cc(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C22H34N4O5/c1-4-5-6-13-30-18-7-9-19(10-8-18)31-16-17(27)15-23-11-12-24-20-14-21(28)26(3)22(29)25(20)2/h7-10,14,17,23-24,27H,4-6,11-13,15-16H2,1-3H3
InChIKeyXQFLJOWNNQSOOP-UHFFFAOYSA-N
XLogP1.09
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
CID 23349126
6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3,5-trimethylpyrimidine-2,4-dione
CID 12818859
(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
CID 10201083
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893
(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 2089097
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
CID 23349125
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54508381
1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
CID 115567734
(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10296289
5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one
CID 12818856
(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione
CID 70584701

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione (CID 23349133) is 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione is CCCCCOc1ccc(OCC(O)CNCCNc2cc(=O)n(C)c(=O)n2C)cc1.
What is the InChIKey of 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XQFLJOWNNQSOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-4-5-6-13-30-18-7-9-19(10-8-18)31-16-17(27)15-23-11-12-24-20-14-21(28)26(3)22(29)25(20)2/h7-10,14,17,23-24,27H,4-6,11-13,15-16H2,1-3H3.
What are the key properties of 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione?
6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 434.54 g/mol, XLogP of 1.09, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 23349133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).