2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol

C61H104N12O3 — CID 167581523

IUPAC2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol
SMILESCCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(N2CCC2)c1O.CCCCCCCCCCCCCCc1nc(N2CCC2)nc(N2CCC2)c1O.Cc1nc(N2CCC2)nc(N2CCC2)c1O
InChIInChI=1S/C26H46N4O.C24H42N4O.C11H16N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-24(31)25(29-19-16-20-29)28-26(27-23)30-21-17-22-30;1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-22(29)23(27-17-14-18-27)26-24(25-21)28-19-15-20-28;1-8-9(16)10(14-4-2-5-14)13-11(12-8)15-6-3-7-15/h31H,2-22H2,1H3;29H,2-20H2,1H3;16H,2-7H2,1H3
InChIKeyHFUQWSCUSXHWGZ-UHFFFAOYSA-N
MW1053.58 g/mol
LogP13.38
Rot. Bonds34

About 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol

2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol (PubChem CID 167581523) has the molecular formula C61H104N12O3 and a molecular weight of 1053.58 g/mol. Its IUPAC name is 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol.

Molecular Properties

Compound Name2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol
PubChem CID167581523
Molecular FormulaC61H104N12O3
Molecular Weight1053.58 g/mol
Exact Mass1052.84
IUPAC Name2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol
SMILESCCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(N2CCC2)c1O.CCCCCCCCCCCCCCc1nc(N2CCC2)nc(N2CCC2)c1O.Cc1nc(N2CCC2)nc(N2CCC2)c1O
InChIInChI=1S/C26H46N4O.C24H42N4O.C11H16N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-24(31)25(29-19-16-20-29)28-26(27-23)30-21-17-22-30;1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-22(29)23(27-17-14-18-27)26-24(25-21)28-19-15-20-28;1-8-9(16)10(14-4-2-5-14)13-11(12-8)15-6-3-7-15/h31H,2-22H2,1H3;29H,2-20H2,1H3;16H,2-7H2,1H3
InChIKeyHFUQWSCUSXHWGZ-UHFFFAOYSA-N
XLogP13.38
TPSA157.47 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.58
LogP ≤ 513.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol with MolForge

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Related Compounds

2,4-bis(azetidin-1-yl)-5-bromo-6-tetradecylpyrimidine
CID 134284549
2-(azetidin-1-yl)-4-hexadecyl-6-propan-2-yloxypyrimidin-5-ol
CID 132578430
2-(azetidin-1-yl)-4-cyclobutyloxy-6-tetradecylpyrimidin-5-ol
CID 132961465
4-hexadecyl-6-pentan-2-yloxy-2-piperidin-1-ylpyrimidin-5-ol
CID 154970513
2-(azetidin-1-yl)-4-methyl-6-octylpyrimidine
CID 145141912
2-decyl-6-(dimethylamino)-4,5-dimethylpyridin-3-ol
CID 118711803
7-ethyl-4-pentyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pteridin-6-one
CID 141341019
heptane;2-piperazin-1-ylpyrimidine
CID 144585904
3-(4,6-dimethyl-2-piperidin-1-ylpyrimidin-5-yl)propan-1-amine
CID 55113725
1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]heptan-1-one
CID 4193516
2-morpholin-4-yl-4-pentylpyrimidine-5-carboxamide
CID 68789631
6-butyl-2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 151776724

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol?
The IUPAC name of 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol (CID 167581523) is 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol.
What is the SMILES notation for 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol?
The canonical SMILES for 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol is CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(N2CCC2)c1O.CCCCCCCCCCCCCCc1nc(N2CCC2)nc(N2CCC2)c1O.Cc1nc(N2CCC2)nc(N2CCC2)c1O.
What is the InChIKey of 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol?
The InChIKey is HFUQWSCUSXHWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O.C24H42N4O.C11H16N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-24(31)25(29-19-16-20-29)28-26(27-23)30-21-17-22-30;1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-22(29)23(27-17-14-18-27)26-24(25-21)28-19-15-20-28;1-8-9(16)10(14-4-2-5-14)13-11(12-8)15-6-3-7-15/h31H,2-22H2,1H3;29H,2-20H2,1H3;16H,2-7H2,1H3.
What are the key properties of 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol?
2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol has a molecular weight of 1053.58 g/mol, XLogP of 13.38, 34 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(azetidin-1-yl)-6-hexadecylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-methylpyrimidin-5-ol;2,4-bis(azetidin-1-yl)-6-tetradecylpyrimidin-5-ol is sourced from PubChem (CID 167581523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).