5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C22H34N6O5 — CID 118402740

IUPAC5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNCCOCCCN1C=C(CCCCC#Cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)[nH]c2=O)NN1
InChIInChI=1S/C22H34N6O5/c23-10-13-32-12-5-11-27-15-18(25-26-27)7-4-2-1-3-6-17-14-28(22(31)24-21(17)30)20-9-8-19(16-29)33-20/h14-15,19-20,25-26,29H,1-2,4-5,7-13,16,23H2,(H,24,30,31)/t19-,20+/m0/s1
InChIKeyAPJFNTBRINVHKO-VQTJNVASSA-N
MW462.55 g/mol
LogP-0.35
Rot. Bonds12

About 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 118402740) has the molecular formula C22H34N6O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID118402740
Molecular FormulaC22H34N6O5
Molecular Weight462.55 g/mol
Exact Mass462.26
IUPAC Name5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESNCCOCCCN1C=C(CCCCC#Cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)[nH]c2=O)NN1
InChIInChI=1S/C22H34N6O5/c23-10-13-32-12-5-11-27-15-18(25-26-27)7-4-2-1-3-6-17-14-28(22(31)24-21(17)30)20-9-8-19(16-29)33-20/h14-15,19-20,25-26,29H,1-2,4-5,7-13,16,23H2,(H,24,30,31)/t19-,20+/m0/s1
InChIKeyAPJFNTBRINVHKO-VQTJNVASSA-N
XLogP-0.35
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-(6-hydroxyhex-1-ynyl)-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953114
5-(6-hydroxyhex-1-ynyl)-1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953350
4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid
CID 173190875
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 169201537
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide
CID 143047754
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
5-[6-[1-[4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutyl]triazol-4-yl]hex-1-ynyl]-1-[5-(hydroxymethyl)-4-(methoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 90883758
5-(1,3-dioxolan-2-yl)-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70925341
5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89212593
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106
N'-[3-[1-[6-(hydroxymethyl)morpholin-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]ethanimidamide
CID 134331113

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 118402740) is 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is NCCOCCCN1C=C(CCCCC#Cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)[nH]c2=O)NN1.
What is the InChIKey of 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is APJFNTBRINVHKO-VQTJNVASSA-N. The full InChI is InChI=1S/C22H34N6O5/c23-10-13-32-12-5-11-27-15-18(25-26-27)7-4-2-1-3-6-17-14-28(22(31)24-21(17)30)20-9-8-19(16-29)33-20/h14-15,19-20,25-26,29H,1-2,4-5,7-13,16,23H2,(H,24,30,31)/t19-,20+/m0/s1.
What are the key properties of 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 462.55 g/mol, XLogP of -0.35, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-[3-(2-aminoethoxy)propyl]-1,2-dihydrotriazol-5-yl]hex-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 118402740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).