1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione

C24H26FN5O4 — CID 46181526

IUPAC1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione
SMILESC#Cc1nnn([C@@](C)(O)c2ccc(F)c(OCC3CC3)c2)c1CCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H26FN5O4/c1-3-19-20(6-4-5-12-29-13-11-22(31)26-23(29)32)30(28-27-19)24(2,33)17-9-10-18(25)21(14-17)34-15-16-7-8-16/h1,9-11,13-14,16,33H,4-8,12,15H2,2H3,(H,26,31,32)/t24-/m0/s1
InChIKeyNIDMDGUUIJMXAZ-DEOSSOPVSA-N
MW467.50 g/mol
LogP1.77
Rot. Bonds10

About 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione

1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione (PubChem CID 46181526) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione
PubChem CID46181526
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione
SMILESC#Cc1nnn([C@@](C)(O)c2ccc(F)c(OCC3CC3)c2)c1CCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H26FN5O4/c1-3-19-20(6-4-5-12-29-13-11-22(31)26-23(29)32)30(28-27-19)24(2,33)17-9-10-18(25)21(14-17)34-15-16-7-8-16/h1,9-11,13-14,16,33H,4-8,12,15H2,2H3,(H,26,31,32)/t24-/m0/s1
InChIKeyNIDMDGUUIJMXAZ-DEOSSOPVSA-N
XLogP1.77
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
CID 146352754
1-[4-[3-[(2S)-2-[2-(cyclopropylmethoxy)phenyl]-2-hydroxypropyl]triazol-4-yl]butyl]pyrimidine-2,4-dione
CID 70910255
1-[5-[2-[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-methylpiperidin-4-yl]hydrazinyl]pentyl]pyrimidine-2,4-dione
CID 142399513
2-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-[2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl]-N,N-dimethyl-1H-diazete-4-carboxamide
CID 147940140
1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione
CID 135220291
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione
CID 118863570
4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid
CID 139460725
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896
1-[3-[(3R)-3-(3-cyclopentyloxy-4-fluorophenyl)-3-hydroxypentyl]sulfonylpropyl]pyrimidine-2,4-dione
CID 58218464
6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118863567
2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-(5-propyltriazol-1-yl)butan-2-ol
CID 134374561
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione (CID 46181526) is 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione is C#Cc1nnn([C@@](C)(O)c2ccc(F)c(OCC3CC3)c2)c1CCCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione?
The InChIKey is NIDMDGUUIJMXAZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-3-19-20(6-4-5-12-29-13-11-22(31)26-23(29)32)30(28-27-19)24(2,33)17-9-10-18(25)21(14-17)34-15-16-7-8-16/h1,9-11,13-14,16,33H,4-8,12,15H2,2H3,(H,26,31,32)/t24-/m0/s1.
What are the key properties of 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione?
1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione has a molecular weight of 467.50 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-hydroxyethyl]-5-ethynyltriazol-4-yl]butyl]pyrimidine-2,4-dione is sourced from PubChem (CID 46181526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).