2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one

C26H26ClN5O3 — CID 137359413

IUPAC2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(=O)n1[C@H]1CCCc2ccccc21
InChIInChI=1S/C26H26ClN5O3/c1-2-3-11-21-29-24(33)23(25-31-30-22(35-25)14-18-13-12-17(27)15-28-18)26(34)32(21)20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,12-13,15,20,33H,2-3,6,8,10-11,14H2,1H3/t20-/m0/s1
InChIKeyHEPJVYCBZRKCQG-FQEVSTJZSA-N
MW491.98 g/mol
LogP4.91
Rot. Bonds7

About 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one

2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one (PubChem CID 137359413) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one
PubChem CID137359413
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(=O)n1[C@H]1CCCc2ccccc21
InChIInChI=1S/C26H26ClN5O3/c1-2-3-11-21-29-24(33)23(25-31-30-22(35-25)14-18-13-12-17(27)15-28-18)26(34)32(21)20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,12-13,15,20,33H,2-3,6,8,10-11,14H2,1H3/t20-/m0/s1
InChIKeyHEPJVYCBZRKCQG-FQEVSTJZSA-N
XLogP4.91
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one with MolForge

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Related Compounds

5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one
CID 139292811
2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138698332
2-(5-chloro-2-pyridinyl)-N-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-3-yl]acetamide
CID 164636807
6-butyl-3-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dichlorophenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106196
2,5-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrole
CID 94161380
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 29352664
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7558854
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9375001
(2R,6S)-3-oxatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-one
CID 154716882
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-[4-methyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-5-yl]propanamide
CID 52516791
1-(1,2,3,4-tetrahydronaphthalen-1-yl)imidazole-2-carboxamide
CID 173080411

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?
The IUPAC name of 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one (CID 137359413) is 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one is CCCCc1nc(O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(=O)n1[C@H]1CCCc2ccccc21.
What is the InChIKey of 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?
The InChIKey is HEPJVYCBZRKCQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-2-3-11-21-29-24(33)23(25-31-30-22(35-25)14-18-13-12-17(27)15-28-18)26(34)32(21)20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,12-13,15,20,33H,2-3,6,8,10-11,14H2,1H3/t20-/m0/s1.
What are the key properties of 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?
2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one has a molecular weight of 491.98 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one is sourced from PubChem (CID 137359413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).